(1R,2R,4S,6S,7S,10R,11S)-6-hydroxy-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-12-one

C20H28O3 — CID 163104074

IUPAC(1R,2R,4S,6S,7S,10R,11S)-6-hydroxy-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-12-one
SMILESC=C1[C@H]2CC[C@@]3(CC[C@@H]4[C@@]5(CCC[C@]4(C)C(=O)OC5)[C@H]3C2)[C@H]1O
InChIInChI=1S/C20H28O3/c1-12-13-4-8-19(16(12)21)9-5-14-18(2)6-3-7-20(14,15(19)10-13)11-23-17(18)22/h13-16,21H,1,3-11H2,2H3/t13-,14-,15-,16-,18-,19-,20-/m0/s1
InChIKeyFYLVGTPFZJPYES-YNZDMMAESA-N
MW316.44 g/mol
LogP3.46
Rot. Bonds

About (1R,2R,4S,6S,7S,10R,11S)-6-hydroxy-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-12-one

(1R,2R,4S,6S,7S,10R,11S)-6-hydroxy-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-12-one (PubChem CID 163104074) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (1R,2R,4S,6S,7S,10R,11S)-6-hydroxy-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-12-one.

Molecular Properties

Compound Name(1R,2R,4S,6S,7S,10R,11S)-6-hydroxy-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-12-one
PubChem CID163104074
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(1R,2R,4S,6S,7S,10R,11S)-6-hydroxy-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-12-one
SMILESC=C1[C@H]2CC[C@@]3(CC[C@@H]4[C@@]5(CCC[C@]4(C)C(=O)OC5)[C@H]3C2)[C@H]1O
InChIInChI=1S/C20H28O3/c1-12-13-4-8-19(16(12)21)9-5-14-18(2)6-3-7-20(14,15(19)10-13)11-23-17(18)22/h13-16,21H,1,3-11H2,2H3/t13-,14-,15-,16-,18-,19-,20-/m0/s1
InChIKeyFYLVGTPFZJPYES-YNZDMMAESA-N
XLogP3.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2R,4S,6S,7S,10R,11S)-6-hydroxy-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,6S,7S,10R,11S)-6-hydroxy-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-12-one?
The IUPAC name of (1R,2R,4S,6S,7S,10R,11S)-6-hydroxy-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-12-one (CID 163104074) is (1R,2R,4S,6S,7S,10R,11S)-6-hydroxy-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-12-one.
What is the SMILES notation for (1R,2R,4S,6S,7S,10R,11S)-6-hydroxy-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-12-one?
The canonical SMILES for (1R,2R,4S,6S,7S,10R,11S)-6-hydroxy-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-12-one is C=C1[C@H]2CC[C@@]3(CC[C@@H]4[C@@]5(CCC[C@]4(C)C(=O)OC5)[C@H]3C2)[C@H]1O.
What is the InChIKey of (1R,2R,4S,6S,7S,10R,11S)-6-hydroxy-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-12-one?
The InChIKey is FYLVGTPFZJPYES-YNZDMMAESA-N. The full InChI is InChI=1S/C20H28O3/c1-12-13-4-8-19(16(12)21)9-5-14-18(2)6-3-7-20(14,15(19)10-13)11-23-17(18)22/h13-16,21H,1,3-11H2,2H3/t13-,14-,15-,16-,18-,19-,20-/m0/s1.
What are the key properties of (1R,2R,4S,6S,7S,10R,11S)-6-hydroxy-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-12-one?
(1R,2R,4S,6S,7S,10R,11S)-6-hydroxy-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-12-one has a molecular weight of 316.44 g/mol, XLogP of 3.46, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,6S,7S,10R,11S)-6-hydroxy-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-12-one is sourced from PubChem (CID 163104074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).