(1R,2R,4S,6S,7R,8R,10R,11R)-6,8-dihydroxy-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-12-one

C20H28O4 — CID 102317158

IUPAC(1R,2R,4S,6S,7R,8R,10R,11R)-6,8-dihydroxy-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([C@H](O)C[C@@H]4[C@@]5(CCC[C@@]4(C)C(=O)OC5)[C@H]3C2)[C@H]1O
InChIInChI=1S/C20H28O4/c1-11-12-4-7-20(16(11)22)14(8-12)19-6-3-5-18(2,17(23)24-10-19)13(19)9-15(20)21/h12-16,21-22H,1,3-10H2,2H3/t12-,13-,14+,15+,16-,18+,19-,20+/m0/s1
InChIKeyYCDLVBJHTHGAOX-CYOFNVAGSA-N
MW332.44 g/mol
LogP2.43
Rot. Bonds

About (1R,2R,4S,6S,7R,8R,10R,11R)-6,8-dihydroxy-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-12-one

(1R,2R,4S,6S,7R,8R,10R,11R)-6,8-dihydroxy-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-12-one (PubChem CID 102317158) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (1R,2R,4S,6S,7R,8R,10R,11R)-6,8-dihydroxy-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,7R,8R,10R,11R)-6,8-dihydroxy-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-12-one
PubChem CID102317158
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(1R,2R,4S,6S,7R,8R,10R,11R)-6,8-dihydroxy-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([C@H](O)C[C@@H]4[C@@]5(CCC[C@@]4(C)C(=O)OC5)[C@H]3C2)[C@H]1O
InChIInChI=1S/C20H28O4/c1-11-12-4-7-20(16(11)22)14(8-12)19-6-3-5-18(2,17(23)24-10-19)13(19)9-15(20)21/h12-16,21-22H,1,3-10H2,2H3/t12-,13-,14+,15+,16-,18+,19-,20+/m0/s1
InChIKeyYCDLVBJHTHGAOX-CYOFNVAGSA-N
XLogP2.43
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2R,4S,6S,7R,8R,10R,11R)-6,8-dihydroxy-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,7R,8R,10R,11R)-6,8-dihydroxy-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,7R,8R,10R,11R)-6,8-dihydroxy-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-12-one (CID 102317158) is (1R,2R,4S,6S,7R,8R,10R,11R)-6,8-dihydroxy-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,7R,8R,10R,11R)-6,8-dihydroxy-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,7R,8R,10R,11R)-6,8-dihydroxy-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([C@H](O)C[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,7R,8R,10R,11R)-6,8-dihydroxy-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-12-one?
The InChIKey is YCDLVBJHTHGAOX-CYOFNVAGSA-N. The full InChI is InChI=1S/C20H28O4/c1-11-12-4-7-20(16(11)22)14(8-12)19-6-3-5-18(2,17(23)24-10-19)13(19)9-15(20)21/h12-16,21-22H,1,3-10H2,2H3/t12-,13-,14+,15+,16-,18+,19-,20+/m0/s1.
What are the key properties of (1R,2R,4S,6S,7R,8R,10R,11R)-6,8-dihydroxy-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-12-one?
(1R,2R,4S,6S,7R,8R,10R,11R)-6,8-dihydroxy-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-12-one has a molecular weight of 332.44 g/mol, XLogP of 2.43, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,6S,7R,8R,10R,11R)-6,8-dihydroxy-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-12-one is sourced from PubChem (CID 102317158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).