(1S,2R,6S,8S,11R)-2-hydroxy-6-methyl-5-methylidene-11-prop-1-en-2-yl-9-oxatricyclo[6.2.1.02,6]undecan-10-one

C15H20O3 — CID 177426839

IUPAC(1S,2R,6S,8S,11R)-2-hydroxy-6-methyl-5-methylidene-11-prop-1-en-2-yl-9-oxatricyclo[6.2.1.02,6]undecan-10-one
SMILESC=C(C)[C@@H]1[C@@H]2C[C@@]3(C)C(=C)CC[C@@]3(O)[C@H]1C(=O)O2
InChIInChI=1S/C15H20O3/c1-8(2)11-10-7-14(4)9(3)5-6-15(14,17)12(11)13(16)18-10/h10-12,17H,1,3,5-7H2,2,4H3/t10-,11+,12+,14-,15+/m0/s1
InChIKeyXSFUUQYSLHHUJM-SIJPQNPESA-N
MW248.32 g/mol
LogP2.21
Rot. Bonds1

About (1S,2R,6S,8S,11R)-2-hydroxy-6-methyl-5-methylidene-11-prop-1-en-2-yl-9-oxatricyclo[6.2.1.02,6]undecan-10-one

(1S,2R,6S,8S,11R)-2-hydroxy-6-methyl-5-methylidene-11-prop-1-en-2-yl-9-oxatricyclo[6.2.1.02,6]undecan-10-one (PubChem CID 177426839) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (1S,2R,6S,8S,11R)-2-hydroxy-6-methyl-5-methylidene-11-prop-1-en-2-yl-9-oxatricyclo[6.2.1.02,6]undecan-10-one.

Molecular Properties

Compound Name(1S,2R,6S,8S,11R)-2-hydroxy-6-methyl-5-methylidene-11-prop-1-en-2-yl-9-oxatricyclo[6.2.1.02,6]undecan-10-one
PubChem CID177426839
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(1S,2R,6S,8S,11R)-2-hydroxy-6-methyl-5-methylidene-11-prop-1-en-2-yl-9-oxatricyclo[6.2.1.02,6]undecan-10-one
SMILESC=C(C)[C@@H]1[C@@H]2C[C@@]3(C)C(=C)CC[C@@]3(O)[C@H]1C(=O)O2
InChIInChI=1S/C15H20O3/c1-8(2)11-10-7-14(4)9(3)5-6-15(14,17)12(11)13(16)18-10/h10-12,17H,1,3,5-7H2,2,4H3/t10-,11+,12+,14-,15+/m0/s1
InChIKeyXSFUUQYSLHHUJM-SIJPQNPESA-N
XLogP2.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,5S)-1-hydroxy-13-methyl-14-prop-1-en-2-yl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione
CID 155929809
(3R,5S,8S,9R,12S,13R)-1-hydroxy-13-methyl-14-prop-1-en-2-yl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione
CID 88590523
1-hydroxy-12-methyl-14-prop-1-en-2-yl-4,7,10-trioxatetracyclo[7.3.1.12,5.06,12]tetradecane-3,8-dione
CID 4690470
(1R,8S,9S,12R,13R,14R)-1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione;(1R,8S,9S,12R,13R,14S)-1-hydroxy-13-methyl-14-prop-1-en-2-yl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione
CID 146030216
(1R,3R,5S,8S,9R,12S,13R,14S)-1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione;(1R,3R,5S,8S,9R,12S,13R)-1-hydroxy-13-methyl-14-prop-1-en-2-yl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione
CID 155899911
(1R,3R,8S,9R,12S,13R,14S)-1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione;(1R,3R,8S,9R,12S,13R,14R)-1-hydroxy-13-methyl-14-prop-1-en-2-yl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione
CID 57402144
(1S,2R,3S,5R,6S,7R,8S,9R,12R)-2,8-dihydroxy-7-methyl-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,2'-oxirane]-11-one
CID 162976968
[(2R,6R,7R)-2-hydroxy-7-methyl-11-oxo-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,2'-oxirane]-8-yl] acetate
CID 129317023
4-hydroxy-3,8a-dimethyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 14635628
(4R)-7-hydroxy-7-methyl-4-prop-1-en-2-yloxepan-2-one
CID 53297421
(3R,3aR,6S)-6-hydroxy-3,6-dimethyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione
CID 89114442
(3aR,5R,7S,7aS)-3-hydroxy-3a,5,7-trimethyl-3,4,5,6,7,7a-hexahydro-2-benzofuran-1-one
CID 122390419

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,8S,11R)-2-hydroxy-6-methyl-5-methylidene-11-prop-1-en-2-yl-9-oxatricyclo[6.2.1.02,6]undecan-10-one?
The IUPAC name of (1S,2R,6S,8S,11R)-2-hydroxy-6-methyl-5-methylidene-11-prop-1-en-2-yl-9-oxatricyclo[6.2.1.02,6]undecan-10-one (CID 177426839) is (1S,2R,6S,8S,11R)-2-hydroxy-6-methyl-5-methylidene-11-prop-1-en-2-yl-9-oxatricyclo[6.2.1.02,6]undecan-10-one.
What is the SMILES notation for (1S,2R,6S,8S,11R)-2-hydroxy-6-methyl-5-methylidene-11-prop-1-en-2-yl-9-oxatricyclo[6.2.1.02,6]undecan-10-one?
The canonical SMILES for (1S,2R,6S,8S,11R)-2-hydroxy-6-methyl-5-methylidene-11-prop-1-en-2-yl-9-oxatricyclo[6.2.1.02,6]undecan-10-one is C=C(C)[C@@H]1[C@@H]2C[C@@]3(C)C(=C)CC[C@@]3(O)[C@H]1C(=O)O2.
What is the InChIKey of (1S,2R,6S,8S,11R)-2-hydroxy-6-methyl-5-methylidene-11-prop-1-en-2-yl-9-oxatricyclo[6.2.1.02,6]undecan-10-one?
The InChIKey is XSFUUQYSLHHUJM-SIJPQNPESA-N. The full InChI is InChI=1S/C15H20O3/c1-8(2)11-10-7-14(4)9(3)5-6-15(14,17)12(11)13(16)18-10/h10-12,17H,1,3,5-7H2,2,4H3/t10-,11+,12+,14-,15+/m0/s1.
What are the key properties of (1S,2R,6S,8S,11R)-2-hydroxy-6-methyl-5-methylidene-11-prop-1-en-2-yl-9-oxatricyclo[6.2.1.02,6]undecan-10-one?
(1S,2R,6S,8S,11R)-2-hydroxy-6-methyl-5-methylidene-11-prop-1-en-2-yl-9-oxatricyclo[6.2.1.02,6]undecan-10-one has a molecular weight of 248.32 g/mol, XLogP of 2.21, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,8S,11R)-2-hydroxy-6-methyl-5-methylidene-11-prop-1-en-2-yl-9-oxatricyclo[6.2.1.02,6]undecan-10-one is sourced from PubChem (CID 177426839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).