(4R,5S)-4-(2-chloroethyl)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-5-methyl-6-oxabicyclo[3.2.0]heptane-3,7-dione;4,4-diethyl-3-non-8-enyloxetan-2-one;3-heptyl-1-oxaspiro[3.5]nonan-2-one;(1R,5S)-5-methyl-6-oxabicyclo[3.2.0]heptan-7-one;3-pentyl-1-oxaspiro[3.5]nonan-2-one

C67H107ClO12 — CID 158425989

IUPAC(4R,5S)-4-(2-chloroethyl)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-5-methyl-6-oxabicyclo[3.2.0]heptane-3,7-dione;4,4-diethyl-3-non-8-enyloxetan-2-one;3-heptyl-1-oxaspiro[3.5]nonan-2-one;(1R,5S)-5-methyl-6-oxabicyclo[3.2.0]heptan-7-one;3-pentyl-1-oxaspiro[3.5]nonan-2-one
SMILESC=CCCCCCCCC1C(=O)OC1(CC)CC.CCCCCC1C(=O)OC12CCCCC2.CCCCCCCC1C(=O)OC12CCCCC2.C[C@@]12OC(=O)C1([C@@H](O)C1C=CCCC1)CC(=O)[C@@H]2CCCl.C[C@]12CCC[C@H]1C(=O)O2
InChIInChI=1S/C16H21ClO4.C16H28O2.C15H26O2.C13H22O2.C7H10O2/c1-15-11(7-8-17)12(18)9-16(15,14(20)21-15)13(19)10-5-3-2-4-6-10;1-4-7-8-9-10-11-12-13-14-15(17)18-16(14,5-2)6-3;1-2-3-4-5-7-10-13-14(16)17-15(13)11-8-6-9-12-15;1-2-3-5-8-11-12(14)15-13(11)9-6-4-7-10-13;1-7-4-2-3-5(7)6(8)9-7/h3,5,10-11,13,19H,2,4,6-9H2,1H3;4,14H,1,5-13H2,2-3H3;13H,2-12H2,1H3;11H,2-10H2,1H3;5H,2-4H2,1H3/t10?,11-,13-,15-,16?;;;;5-,7-/m0...0/s1
InChIKeyHBBAYUFTKGXPBM-WVPXAYLGSA-N
MW1140.03 g/mol
LogP15.63
Rot. Bonds24

About (4R,5S)-4-(2-chloroethyl)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-5-methyl-6-oxabicyclo[3.2.0]heptane-3,7-dione;4,4-diethyl-3-non-8-enyloxetan-2-one;3-heptyl-1-oxaspiro[3.5]nonan-2-one;(1R,5S)-5-methyl-6-oxabicyclo[3.2.0]heptan-7-one;3-pentyl-1-oxaspiro[3.5]nonan-2-one

(4R,5S)-4-(2-chloroethyl)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-5-methyl-6-oxabicyclo[3.2.0]heptane-3,7-dione;4,4-diethyl-3-non-8-enyloxetan-2-one;3-heptyl-1-oxaspiro[3.5]nonan-2-one;(1R,5S)-5-methyl-6-oxabicyclo[3.2.0]heptan-7-one;3-pentyl-1-oxaspiro[3.5]nonan-2-one (PubChem CID 158425989) has the molecular formula C67H107ClO12 and a molecular weight of 1140.03 g/mol. Its IUPAC name is (4R,5S)-4-(2-chloroethyl)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-5-methyl-6-oxabicyclo[3.2.0]heptane-3,7-dione;4,4-diethyl-3-non-8-enyloxetan-2-one;3-heptyl-1-oxaspiro[3.5]nonan-2-one;(1R,5S)-5-methyl-6-oxabicyclo[3.2.0]heptan-7-one;3-pentyl-1-oxaspiro[3.5]nonan-2-one.

Molecular Properties

Compound Name(4R,5S)-4-(2-chloroethyl)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-5-methyl-6-oxabicyclo[3.2.0]heptane-3,7-dione;4,4-diethyl-3-non-8-enyloxetan-2-one;3-heptyl-1-oxaspiro[3.5]nonan-2-one;(1R,5S)-5-methyl-6-oxabicyclo[3.2.0]heptan-7-one;3-pentyl-1-oxaspiro[3.5]nonan-2-one
PubChem CID158425989
Molecular FormulaC67H107ClO12
Molecular Weight1140.03 g/mol
Exact Mass1138.75
IUPAC Name(4R,5S)-4-(2-chloroethyl)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-5-methyl-6-oxabicyclo[3.2.0]heptane-3,7-dione;4,4-diethyl-3-non-8-enyloxetan-2-one;3-heptyl-1-oxaspiro[3.5]nonan-2-one;(1R,5S)-5-methyl-6-oxabicyclo[3.2.0]heptan-7-one;3-pentyl-1-oxaspiro[3.5]nonan-2-one
SMILESC=CCCCCCCCC1C(=O)OC1(CC)CC.CCCCCC1C(=O)OC12CCCCC2.CCCCCCCC1C(=O)OC12CCCCC2.C[C@@]12OC(=O)C1([C@@H](O)C1C=CCCC1)CC(=O)[C@@H]2CCCl.C[C@]12CCC[C@H]1C(=O)O2
InChIInChI=1S/C16H21ClO4.C16H28O2.C15H26O2.C13H22O2.C7H10O2/c1-15-11(7-8-17)12(18)9-16(15,14(20)21-15)13(19)10-5-3-2-4-6-10;1-4-7-8-9-10-11-12-13-14-15(17)18-16(14,5-2)6-3;1-2-3-4-5-7-10-13-14(16)17-15(13)11-8-6-9-12-15;1-2-3-5-8-11-12(14)15-13(11)9-6-4-7-10-13;1-7-4-2-3-5(7)6(8)9-7/h3,5,10-11,13,19H,2,4,6-9H2,1H3;4,14H,1,5-13H2,2-3H3;13H,2-12H2,1H3;11H,2-10H2,1H3;5H,2-4H2,1H3/t10?,11-,13-,15-,16?;;;;5-,7-/m0...0/s1
InChIKeyHBBAYUFTKGXPBM-WVPXAYLGSA-N
XLogP15.63
TPSA168.80 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001140.03
LogP ≤ 515.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4R,5S)-4-(2-chloroethyl)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-5-methyl-6-oxabicyclo[3.2.0]heptane-3,7-dione;4,4-diethyl-3-non-8-enyloxetan-2-one;3-heptyl-1-oxaspiro[3.5]nonan-2-one;(1R,5S)-5-methyl-6-oxabicyclo[3.2.0]heptan-7-one;3-pentyl-1-oxaspiro[3.5]nonan-2-one with MolForge

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Related Compounds

(1S,4R,5S)-1-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-(2-hydroxyethyl)-5-methyl-6-oxabicyclo[3.2.0]heptane-3,7-dione
CID 58249784
1-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-(2-hydroxyethyl)-5-methyl-7-methylidene-6-oxabicyclo[3.2.0]heptan-3-one
CID 123465915
(1R,4R,5S)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-4-hexyl-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 86608452
(4S,5R)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hexyl-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 87426604
[cyclohex-2-en-1-yl-[(1R,4R,5S)-4-hexyl-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]methyl] acetate
CID 87194523
(4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-[(4-methoxyphenyl)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 161300326
(1S,4R,5S)-4-(2-chloroethyl)-1-[(1S)-cyclohex-2-ene-1-carbonyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 11461099
(4R,5S)-1-[(1S)-1-hydroxyethyl]-5-methyl-4-propyl-6-oxabicyclo[3.2.0]heptane-3,7-dione
CID 58773503
(1S,4S,5R)-1-[[(1R)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-ethyl-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 58112203
(3R,4S,5R)-5-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-(2-cyclohexylacetyl)-3-hexyl-4-hydroxy-4-methylpyrrolidin-2-one
CID 58729189
[(2S,3S,4R)-4-(2-chloroethyl)-2-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-3-methyl-5-oxopyrrolidin-3-yl] formate
CID 173213108
S-cyclohexyl (2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbothioate
CID 58112212

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-(2-chloroethyl)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-5-methyl-6-oxabicyclo[3.2.0]heptane-3,7-dione;4,4-diethyl-3-non-8-enyloxetan-2-one;3-heptyl-1-oxaspiro[3.5]nonan-2-one;(1R,5S)-5-methyl-6-oxabicyclo[3.2.0]heptan-7-one;3-pentyl-1-oxaspiro[3.5]nonan-2-one?
The IUPAC name of (4R,5S)-4-(2-chloroethyl)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-5-methyl-6-oxabicyclo[3.2.0]heptane-3,7-dione;4,4-diethyl-3-non-8-enyloxetan-2-one;3-heptyl-1-oxaspiro[3.5]nonan-2-one;(1R,5S)-5-methyl-6-oxabicyclo[3.2.0]heptan-7-one;3-pentyl-1-oxaspiro[3.5]nonan-2-one (CID 158425989) is (4R,5S)-4-(2-chloroethyl)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-5-methyl-6-oxabicyclo[3.2.0]heptane-3,7-dione;4,4-diethyl-3-non-8-enyloxetan-2-one;3-heptyl-1-oxaspiro[3.5]nonan-2-one;(1R,5S)-5-methyl-6-oxabicyclo[3.2.0]heptan-7-one;3-pentyl-1-oxaspiro[3.5]nonan-2-one.
What is the SMILES notation for (4R,5S)-4-(2-chloroethyl)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-5-methyl-6-oxabicyclo[3.2.0]heptane-3,7-dione;4,4-diethyl-3-non-8-enyloxetan-2-one;3-heptyl-1-oxaspiro[3.5]nonan-2-one;(1R,5S)-5-methyl-6-oxabicyclo[3.2.0]heptan-7-one;3-pentyl-1-oxaspiro[3.5]nonan-2-one?
The canonical SMILES for (4R,5S)-4-(2-chloroethyl)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-5-methyl-6-oxabicyclo[3.2.0]heptane-3,7-dione;4,4-diethyl-3-non-8-enyloxetan-2-one;3-heptyl-1-oxaspiro[3.5]nonan-2-one;(1R,5S)-5-methyl-6-oxabicyclo[3.2.0]heptan-7-one;3-pentyl-1-oxaspiro[3.5]nonan-2-one is C=CCCCCCCCC1C(=O)OC1(CC)CC.CCCCCC1C(=O)OC12CCCCC2.CCCCCCCC1C(=O)OC12CCCCC2.C[C@@]12OC(=O)C1([C@@H](O)C1C=CCCC1)CC(=O)[C@@H]2CCCl.C[C@]12CCC[C@H]1C(=O)O2.
What is the InChIKey of (4R,5S)-4-(2-chloroethyl)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-5-methyl-6-oxabicyclo[3.2.0]heptane-3,7-dione;4,4-diethyl-3-non-8-enyloxetan-2-one;3-heptyl-1-oxaspiro[3.5]nonan-2-one;(1R,5S)-5-methyl-6-oxabicyclo[3.2.0]heptan-7-one;3-pentyl-1-oxaspiro[3.5]nonan-2-one?
The InChIKey is HBBAYUFTKGXPBM-WVPXAYLGSA-N. The full InChI is InChI=1S/C16H21ClO4.C16H28O2.C15H26O2.C13H22O2.C7H10O2/c1-15-11(7-8-17)12(18)9-16(15,14(20)21-15)13(19)10-5-3-2-4-6-10;1-4-7-8-9-10-11-12-13-14-15(17)18-16(14,5-2)6-3;1-2-3-4-5-7-10-13-14(16)17-15(13)11-8-6-9-12-15;1-2-3-5-8-11-12(14)15-13(11)9-6-4-7-10-13;1-7-4-2-3-5(7)6(8)9-7/h3,5,10-11,13,19H,2,4,6-9H2,1H3;4,14H,1,5-13H2,2-3H3;13H,2-12H2,1H3;11H,2-10H2,1H3;5H,2-4H2,1H3/t10?,11-,13-,15-,16?;;;;5-,7-/m0...0/s1.
What are the key properties of (4R,5S)-4-(2-chloroethyl)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-5-methyl-6-oxabicyclo[3.2.0]heptane-3,7-dione;4,4-diethyl-3-non-8-enyloxetan-2-one;3-heptyl-1-oxaspiro[3.5]nonan-2-one;(1R,5S)-5-methyl-6-oxabicyclo[3.2.0]heptan-7-one;3-pentyl-1-oxaspiro[3.5]nonan-2-one?
(4R,5S)-4-(2-chloroethyl)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-5-methyl-6-oxabicyclo[3.2.0]heptane-3,7-dione;4,4-diethyl-3-non-8-enyloxetan-2-one;3-heptyl-1-oxaspiro[3.5]nonan-2-one;(1R,5S)-5-methyl-6-oxabicyclo[3.2.0]heptan-7-one;3-pentyl-1-oxaspiro[3.5]nonan-2-one has a molecular weight of 1140.03 g/mol, XLogP of 15.63, 24 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-(2-chloroethyl)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-5-methyl-6-oxabicyclo[3.2.0]heptane-3,7-dione;4,4-diethyl-3-non-8-enyloxetan-2-one;3-heptyl-1-oxaspiro[3.5]nonan-2-one;(1R,5S)-5-methyl-6-oxabicyclo[3.2.0]heptan-7-one;3-pentyl-1-oxaspiro[3.5]nonan-2-one is sourced from PubChem (CID 158425989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).