(1S,2S,5R,9R,12R,13S,18R)-13-hydroxy-5-(2-hydroxyacetyl)-5,12-dimethyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadec-7-en-11-one

C20H26O6 — CID 162945030

IUPAC(1S,2S,5R,9R,12R,13S,18R)-13-hydroxy-5-(2-hydroxyacetyl)-5,12-dimethyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadec-7-en-11-one
SMILESC[C@@]1(C(=O)CO)CC[C@H]2C(=C[C@H]3OC(=O)[C@]4(C)[C@H]3[C@]23CC[C@]4(O)OC3)C1
InChIInChI=1S/C20H26O6/c1-17(14(22)9-21)4-3-12-11(8-17)7-13-15-18(2,16(23)26-13)20(24)6-5-19(12,15)10-25-20/h7,12-13,15,21,24H,3-6,8-10H2,1-2H3/t12-,13+,15-,17+,18-,19-,20-/m0/s1
InChIKeyYKOCFEFYIFARIO-GEWSPJPLSA-N
MW362.42 g/mol
LogP1.34
Rot. Bonds2

About (1S,2S,5R,9R,12R,13S,18R)-13-hydroxy-5-(2-hydroxyacetyl)-5,12-dimethyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadec-7-en-11-one

(1S,2S,5R,9R,12R,13S,18R)-13-hydroxy-5-(2-hydroxyacetyl)-5,12-dimethyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadec-7-en-11-one (PubChem CID 162945030) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is (1S,2S,5R,9R,12R,13S,18R)-13-hydroxy-5-(2-hydroxyacetyl)-5,12-dimethyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadec-7-en-11-one.

Molecular Properties

Compound Name(1S,2S,5R,9R,12R,13S,18R)-13-hydroxy-5-(2-hydroxyacetyl)-5,12-dimethyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadec-7-en-11-one
PubChem CID162945030
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name(1S,2S,5R,9R,12R,13S,18R)-13-hydroxy-5-(2-hydroxyacetyl)-5,12-dimethyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadec-7-en-11-one
SMILESC[C@@]1(C(=O)CO)CC[C@H]2C(=C[C@H]3OC(=O)[C@]4(C)[C@H]3[C@]23CC[C@]4(O)OC3)C1
InChIInChI=1S/C20H26O6/c1-17(14(22)9-21)4-3-12-11(8-17)7-13-15-18(2,16(23)26-13)20(24)6-5-19(12,15)10-25-20/h7,12-13,15,21,24H,3-6,8-10H2,1-2H3/t12-,13+,15-,17+,18-,19-,20-/m0/s1
InChIKeyYKOCFEFYIFARIO-GEWSPJPLSA-N
XLogP1.34
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,2R,5R,9R,12R,13S,18S)-5-ethenyl-13-hydroxy-5,12-dimethyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadec-7-en-11-one
CID 162951519
(1R,2S,6R,7R,9R,12S,13S,18R)-6,13-dihydroxy-12-methyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadecan-11-one
CID 162846008
(1S,12R,15R,16R,21R)-16-hydroxy-15-methyl-8,13,17-trioxahexacyclo[14.2.2.11,12.02,10.05,9.015,21]henicosa-2(10),3,5(9),6-tetraen-14-one
CID 132552295
(1S,2S,3S,4S,7R,10R,13S,17R)-N-cyclopropyl-13,17-dihydroxy-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxamide
CID 70680102
(1R,2R,5R,9S,12R,16R)-5-ethenyl-1,5,12-trimethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-ene-11,13-dione
CID 163078252
(1S,2S,3S,4S,7S,10R,13R,17R)-13,17-dihydroxy-N-(4-hydroxybutyl)-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxamide
CID 118406740
acetic acid;(2Z)-2-fluoro-4,8,11,11-tetramethylbicyclo[7.2.0]undec-2-ene
CID 90332008
2-(2-hydroxy-1,5,12-trimethyl-11-oxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-en-5-yl)acetic acid
CID 75152006
(2S)-2-[1-[(1S,2S,6S,9R,10R)-15-hydroxy-9,10,14,14-tetramethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadecan-6-yl]ethenyl]-5-methyl-2,3-dihydropyran-6-one
CID 10895955
(3aS,5aS,9aR,9bS)-3a-(hydroxymethyl)-7,9b-dimethyl-2,3,5a,8,9,9a-hexahydro-1H-cyclopenta[c]chromen-4-one
CID 14705520
(1R,2R,5R,8S,10R,11S,13R)-12,12-dimethyl-6-methylidene-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecane-10,13-diol
CID 636872
methyl (2S,3S)-2-[[(1S,2S,3S,4S,7S,10R,13R,17R)-13,17-dihydroxy-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carbonyl]amino]-3-methylpentanoate
CID 118409827

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,9R,12R,13S,18R)-13-hydroxy-5-(2-hydroxyacetyl)-5,12-dimethyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadec-7-en-11-one?
The IUPAC name of (1S,2S,5R,9R,12R,13S,18R)-13-hydroxy-5-(2-hydroxyacetyl)-5,12-dimethyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadec-7-en-11-one (CID 162945030) is (1S,2S,5R,9R,12R,13S,18R)-13-hydroxy-5-(2-hydroxyacetyl)-5,12-dimethyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadec-7-en-11-one.
What is the SMILES notation for (1S,2S,5R,9R,12R,13S,18R)-13-hydroxy-5-(2-hydroxyacetyl)-5,12-dimethyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadec-7-en-11-one?
The canonical SMILES for (1S,2S,5R,9R,12R,13S,18R)-13-hydroxy-5-(2-hydroxyacetyl)-5,12-dimethyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadec-7-en-11-one is C[C@@]1(C(=O)CO)CC[C@H]2C(=C[C@H]3OC(=O)[C@]4(C)[C@H]3[C@]23CC[C@]4(O)OC3)C1.
What is the InChIKey of (1S,2S,5R,9R,12R,13S,18R)-13-hydroxy-5-(2-hydroxyacetyl)-5,12-dimethyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadec-7-en-11-one?
The InChIKey is YKOCFEFYIFARIO-GEWSPJPLSA-N. The full InChI is InChI=1S/C20H26O6/c1-17(14(22)9-21)4-3-12-11(8-17)7-13-15-18(2,16(23)26-13)20(24)6-5-19(12,15)10-25-20/h7,12-13,15,21,24H,3-6,8-10H2,1-2H3/t12-,13+,15-,17+,18-,19-,20-/m0/s1.
What are the key properties of (1S,2S,5R,9R,12R,13S,18R)-13-hydroxy-5-(2-hydroxyacetyl)-5,12-dimethyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadec-7-en-11-one?
(1S,2S,5R,9R,12R,13S,18R)-13-hydroxy-5-(2-hydroxyacetyl)-5,12-dimethyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadec-7-en-11-one has a molecular weight of 362.42 g/mol, XLogP of 1.34, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,9R,12R,13S,18R)-13-hydroxy-5-(2-hydroxyacetyl)-5,12-dimethyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadec-7-en-11-one is sourced from PubChem (CID 162945030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).