(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

C20H32O5 — CID 163067502

IUPAC(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
SMILESC=C1C(=O)O[C@@H]2C[C@H]1C/C=C(\C)[C@@H](O)CC[C@](C)(O)CCC[C@@]2(C)O
InChIInChI=1S/C20H32O5/c1-13-6-7-15-12-17(25-18(22)14(15)2)20(4,24)10-5-9-19(3,23)11-8-16(13)21/h6,15-17,21,23-24H,2,5,7-12H2,1,3-4H3/b13-6+/t15-,16+,17-,19-,20-/m1/s1
InChIKeyVSACXHNBFLZWMF-GCJMKRFOSA-N
MW352.47 g/mol
LogP2.64
Rot. Bonds

About (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

(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 (PubChem CID 163067502) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163067502
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name(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
SMILESC=C1C(=O)O[C@@H]2C[C@H]1C/C=C(\C)[C@@H](O)CC[C@](C)(O)CCC[C@@]2(C)O
InChIInChI=1S/C20H32O5/c1-13-6-7-15-12-17(25-18(22)14(15)2)20(4,24)10-5-9-19(3,23)11-8-16(13)21/h6,15-17,21,23-24H,2,5,7-12H2,1,3-4H3/b13-6+/t15-,16+,17-,19-,20-/m1/s1
InChIKeyVSACXHNBFLZWMF-GCJMKRFOSA-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'}

Analyze (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 with MolForge

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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)-4,5,12-trihydroxy-4,8,12-trimethyl-16-methylidene-14-oxabicyclo[11.3.1]heptadec-8-en-15-one
CID 162862463
(3aR,4aS,8R,8aR,9aR)-8-hydroxy-5,8a-dimethyl-3-methylidene-4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one
CID 163189296
(3,9-dihydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13-oxabicyclo[10.3.2]heptadeca-4,7-dien-11-yl) acetate
CID 162914436
(5Z)-2-hydroxy-2,6,10-trimethyl-15-methylidene-13,18-dioxatricyclo[9.6.1.012,16]octadec-5-en-14-one
CID 5358827
(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
(3aR,5E,7R,9E,11aS)-7-hydroxy-6,10-dimethyl-3-methylidene-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-2-one
CID 162979839
(1S,2S,3S,5R,8R,9Z,11S)-2,8-dihydroxy-5,9-dimethyl-14-methylidene-4,12-dioxatricyclo[9.3.0.03,5]tetradec-9-en-13-one
CID 162901617
(1R,5R,6E,9S,10S)-6,10-dimethyl-2-methylidenebicyclo[7.2.0]undec-6-ene-5,10-diol
CID 163105865
[(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
[(3aR,4R,5R,6S,6aR,9aR,9bR)-5,6-dihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] acetate
CID 162947221
[(3aS,4R,5R,6S,6aS,9aR,9bR)-5,6-dihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] acetate
CID 162947220

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1C(=O)O[C@@H]2C[C@H]1C/C=C(\C)[C@@H](O)CC[C@](C)(O)CCC[C@@]2(C)O.
What is the InChIKey of (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?
The InChIKey is VSACXHNBFLZWMF-GCJMKRFOSA-N. The full InChI is InChI=1S/C20H32O5/c1-13-6-7-15-12-17(25-18(22)14(15)2)20(4,24)10-5-9-19(3,23)11-8-16(13)21/h6,15-17,21,23-24H,2,5,7-12H2,1,3-4H3/b13-6+/t15-,16+,17-,19-,20-/m1/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 163067502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).