(1S,4S,5R,12R,13R)-4,5,12-trihydroxy-4,8,12-trimethyl-16-methylidene-14-oxabicyclo[11.3.1]heptadec-8-en-15-one

C20H32O5 — CID 162862463

IUPAC(1S,4S,5R,12R,13R)-4,5,12-trihydroxy-4,8,12-trimethyl-16-methylidene-14-oxabicyclo[11.3.1]heptadec-8-en-15-one
SMILESC=C1C(=O)O[C@@H]2C[C@@H]1CC[C@](C)(O)[C@H](O)CCC(C)=CCC[C@@]2(C)O
InChIInChI=1S/C20H32O5/c1-13-6-5-10-20(4,24)17-12-15(14(2)18(22)25-17)9-11-19(3,23)16(21)8-7-13/h6,15-17,21,23-24H,2,5,7-12H2,1,3-4H3/t15-,16+,17+,19-,20+/m0/s1
InChIKeyDAMCLDLKMZAXNC-WUOIFLIFSA-N
MW352.47 g/mol
LogP2.64
Rot. Bonds

About (1S,4S,5R,12R,13R)-4,5,12-trihydroxy-4,8,12-trimethyl-16-methylidene-14-oxabicyclo[11.3.1]heptadec-8-en-15-one

(1S,4S,5R,12R,13R)-4,5,12-trihydroxy-4,8,12-trimethyl-16-methylidene-14-oxabicyclo[11.3.1]heptadec-8-en-15-one (PubChem CID 162862463) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is (1S,4S,5R,12R,13R)-4,5,12-trihydroxy-4,8,12-trimethyl-16-methylidene-14-oxabicyclo[11.3.1]heptadec-8-en-15-one.

Molecular Properties

Compound Name(1S,4S,5R,12R,13R)-4,5,12-trihydroxy-4,8,12-trimethyl-16-methylidene-14-oxabicyclo[11.3.1]heptadec-8-en-15-one
PubChem CID162862463
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name(1S,4S,5R,12R,13R)-4,5,12-trihydroxy-4,8,12-trimethyl-16-methylidene-14-oxabicyclo[11.3.1]heptadec-8-en-15-one
SMILESC=C1C(=O)O[C@@H]2C[C@@H]1CC[C@](C)(O)[C@H](O)CCC(C)=CCC[C@@]2(C)O
InChIInChI=1S/C20H32O5/c1-13-6-5-10-20(4,24)17-12-15(14(2)18(22)25-17)9-11-19(3,23)16(21)8-7-13/h6,15-17,21,23-24H,2,5,7-12H2,1,3-4H3/t15-,16+,17+,19-,20+/m0/s1
InChIKeyDAMCLDLKMZAXNC-WUOIFLIFSA-N
XLogP2.64
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1R,4S,6S,8S,9E,13S,14R)-8,13-dihydroxy-4,9,13-trimethyl-17-methylidene-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one
CID 163113888
(1S,4S,5R,12R,13R,16R)-4,5,12-trihydroxy-4,8,12,16-tetramethyl-14-oxabicyclo[11.3.1]heptadec-8-en-15-one
CID 163025099
(5Z)-2-hydroxy-2,6,10-trimethyl-15-methylidene-13,18-dioxatricyclo[9.6.1.012,16]octadec-5-en-14-one
CID 5358827
(3aR,5S,6R,15aS)-5,6-dihydroxy-6,10,14-trimethyl-3-methylidene-4,5,7,8,11,12,15,15a-octahydro-3aH-cyclotetradeca[b]furan-2-one
CID 162888140
[(3aS,5S,6S,9E,14S,15S,15aR)-5,6-dihydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-4,5,7,8,11,12,13,14,15,15a-decahydro-3aH-cyclotetradeca[b]furan-15-yl] acetate
CID 102376080
(1R,3E,5S,8R,12R,13R)-5,8,12-trihydroxy-4,8,12-trimethyl-16-methylidene-14-oxabicyclo[11.3.1]heptadec-3-en-15-one
CID 163067502
(1S,3R,4E,7Z,11R,12S)-3,11-dihydroxy-4,8,12-trimethyl-15-methylidene-13-oxabicyclo[10.3.2]heptadeca-4,7-dien-14-one
CID 162951963
(1R,4E,8E,12S,13S,16S)-12-hydroxy-4,8,12,16-tetramethyl-14-oxabicyclo[11.3.1]heptadeca-4,8-dien-15-one
CID 155553236
(1S,3S,5R,8E,13S,14R,15R)-14-hydroxy-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadec-8-en-17-one
CID 23327293
(1R,3S,4R,7R,8R,11R,12R)-3,8,11-trihydroxy-4,8,12-trimethyl-15-methylidene-13,18-dioxatricyclo[10.3.2.14,7]octadecan-14-one
CID 162942692
[(1S,3E,7E,11R,12S,16R)-1-hydroxy-3,7-dimethyl-15-methylidene-14-oxo-13,17-dioxatricyclo[9.5.1.112,16]octadeca-3,7-dien-11-yl]methyl acetate
CID 70681304
1-hydroxy-11-(hydroxymethyl)-3,7-dimethyl-15-methylidene-13,17-dioxatricyclo[9.5.1.112,16]octadeca-3,7-dien-14-one
CID 74405782

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,12R,13R)-4,5,12-trihydroxy-4,8,12-trimethyl-16-methylidene-14-oxabicyclo[11.3.1]heptadec-8-en-15-one?
The IUPAC name of (1S,4S,5R,12R,13R)-4,5,12-trihydroxy-4,8,12-trimethyl-16-methylidene-14-oxabicyclo[11.3.1]heptadec-8-en-15-one (CID 162862463) is (1S,4S,5R,12R,13R)-4,5,12-trihydroxy-4,8,12-trimethyl-16-methylidene-14-oxabicyclo[11.3.1]heptadec-8-en-15-one.
What is the SMILES notation for (1S,4S,5R,12R,13R)-4,5,12-trihydroxy-4,8,12-trimethyl-16-methylidene-14-oxabicyclo[11.3.1]heptadec-8-en-15-one?
The canonical SMILES for (1S,4S,5R,12R,13R)-4,5,12-trihydroxy-4,8,12-trimethyl-16-methylidene-14-oxabicyclo[11.3.1]heptadec-8-en-15-one is C=C1C(=O)O[C@@H]2C[C@@H]1CC[C@](C)(O)[C@H](O)CCC(C)=CCC[C@@]2(C)O.
What is the InChIKey of (1S,4S,5R,12R,13R)-4,5,12-trihydroxy-4,8,12-trimethyl-16-methylidene-14-oxabicyclo[11.3.1]heptadec-8-en-15-one?
The InChIKey is DAMCLDLKMZAXNC-WUOIFLIFSA-N. The full InChI is InChI=1S/C20H32O5/c1-13-6-5-10-20(4,24)17-12-15(14(2)18(22)25-17)9-11-19(3,23)16(21)8-7-13/h6,15-17,21,23-24H,2,5,7-12H2,1,3-4H3/t15-,16+,17+,19-,20+/m0/s1.
What are the key properties of (1S,4S,5R,12R,13R)-4,5,12-trihydroxy-4,8,12-trimethyl-16-methylidene-14-oxabicyclo[11.3.1]heptadec-8-en-15-one?
(1S,4S,5R,12R,13R)-4,5,12-trihydroxy-4,8,12-trimethyl-16-methylidene-14-oxabicyclo[11.3.1]heptadec-8-en-15-one has a molecular weight of 352.47 g/mol, XLogP of 2.64, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,12R,13R)-4,5,12-trihydroxy-4,8,12-trimethyl-16-methylidene-14-oxabicyclo[11.3.1]heptadec-8-en-15-one is sourced from PubChem (CID 162862463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).