(1R,3E,5S,8E,12S,13R)-5,12-dihydroxy-4,8,12-trimethyl-16-methylidene-14-oxabicyclo[11.3.1]heptadeca-3,8-dien-15-one

C20H30O4 — CID 15939736

IUPAC(1R,3E,5S,8E,12S,13R)-5,12-dihydroxy-4,8,12-trimethyl-16-methylidene-14-oxabicyclo[11.3.1]heptadeca-3,8-dien-15-one
SMILESC=C1C(=O)O[C@@H]2C[C@H]1C/C=C(\C)[C@@H](O)CC/C(C)=C/CC[C@]2(C)O
InChIInChI=1S/C20H30O4/c1-13-6-5-11-20(4,23)18-12-16(15(3)19(22)24-18)9-8-14(2)17(21)10-7-13/h6,8,16-18,21,23H,3,5,7,9-12H2,1-2,4H3/b13-6+,14-8+/t16-,17+,18-,20+/m1/s1
InChIKeyASSMVNDLURCOIV-VIDBVHGYSA-N
MW334.46 g/mol
LogP3.44
Rot. Bonds

About (1R,3E,5S,8E,12S,13R)-5,12-dihydroxy-4,8,12-trimethyl-16-methylidene-14-oxabicyclo[11.3.1]heptadeca-3,8-dien-15-one

(1R,3E,5S,8E,12S,13R)-5,12-dihydroxy-4,8,12-trimethyl-16-methylidene-14-oxabicyclo[11.3.1]heptadeca-3,8-dien-15-one (PubChem CID 15939736) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (1R,3E,5S,8E,12S,13R)-5,12-dihydroxy-4,8,12-trimethyl-16-methylidene-14-oxabicyclo[11.3.1]heptadeca-3,8-dien-15-one.

Molecular Properties

Compound Name(1R,3E,5S,8E,12S,13R)-5,12-dihydroxy-4,8,12-trimethyl-16-methylidene-14-oxabicyclo[11.3.1]heptadeca-3,8-dien-15-one
PubChem CID15939736
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(1R,3E,5S,8E,12S,13R)-5,12-dihydroxy-4,8,12-trimethyl-16-methylidene-14-oxabicyclo[11.3.1]heptadeca-3,8-dien-15-one
SMILESC=C1C(=O)O[C@@H]2C[C@H]1C/C=C(\C)[C@@H](O)CC/C(C)=C/CC[C@]2(C)O
InChIInChI=1S/C20H30O4/c1-13-6-5-11-20(4,23)18-12-16(15(3)19(22)24-18)9-8-14(2)17(21)10-7-13/h6,8,16-18,21,23H,3,5,7,9-12H2,1-2,4H3/b13-6+,14-8+/t16-,17+,18-,20+/m1/s1
InChIKeyASSMVNDLURCOIV-VIDBVHGYSA-N
XLogP3.44
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,3E,5S,8E,12S,13R)-5,12-dihydroxy-4,8,12-trimethyl-16-methylidene-14-oxabicyclo[11.3.1]heptadeca-3,8-dien-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3E,5S,8E,12S,13R)-5,12-dihydroxy-4,8,12-trimethyl-16-methylidene-14-oxabicyclo[11.3.1]heptadeca-3,8-dien-15-one?
The IUPAC name of (1R,3E,5S,8E,12S,13R)-5,12-dihydroxy-4,8,12-trimethyl-16-methylidene-14-oxabicyclo[11.3.1]heptadeca-3,8-dien-15-one (CID 15939736) is (1R,3E,5S,8E,12S,13R)-5,12-dihydroxy-4,8,12-trimethyl-16-methylidene-14-oxabicyclo[11.3.1]heptadeca-3,8-dien-15-one.
What is the SMILES notation for (1R,3E,5S,8E,12S,13R)-5,12-dihydroxy-4,8,12-trimethyl-16-methylidene-14-oxabicyclo[11.3.1]heptadeca-3,8-dien-15-one?
The canonical SMILES for (1R,3E,5S,8E,12S,13R)-5,12-dihydroxy-4,8,12-trimethyl-16-methylidene-14-oxabicyclo[11.3.1]heptadeca-3,8-dien-15-one is C=C1C(=O)O[C@@H]2C[C@H]1C/C=C(\C)[C@@H](O)CC/C(C)=C/CC[C@]2(C)O.
What is the InChIKey of (1R,3E,5S,8E,12S,13R)-5,12-dihydroxy-4,8,12-trimethyl-16-methylidene-14-oxabicyclo[11.3.1]heptadeca-3,8-dien-15-one?
The InChIKey is ASSMVNDLURCOIV-VIDBVHGYSA-N. The full InChI is InChI=1S/C20H30O4/c1-13-6-5-11-20(4,23)18-12-16(15(3)19(22)24-18)9-8-14(2)17(21)10-7-13/h6,8,16-18,21,23H,3,5,7,9-12H2,1-2,4H3/b13-6+,14-8+/t16-,17+,18-,20+/m1/s1.
What are the key properties of (1R,3E,5S,8E,12S,13R)-5,12-dihydroxy-4,8,12-trimethyl-16-methylidene-14-oxabicyclo[11.3.1]heptadeca-3,8-dien-15-one?
(1R,3E,5S,8E,12S,13R)-5,12-dihydroxy-4,8,12-trimethyl-16-methylidene-14-oxabicyclo[11.3.1]heptadeca-3,8-dien-15-one has a molecular weight of 334.46 g/mol, XLogP of 3.44, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3E,5S,8E,12S,13R)-5,12-dihydroxy-4,8,12-trimethyl-16-methylidene-14-oxabicyclo[11.3.1]heptadeca-3,8-dien-15-one is sourced from PubChem (CID 15939736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).