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

C20H30O3 — CID 10087270

IUPAC(1S,4E,8E,12R,13S)-12-hydroxy-4,8,12-trimethyl-16-methylidene-14-oxabicyclo[11.3.1]heptadeca-4,8-dien-15-one
SMILESC=C1C(=O)O[C@H]2C[C@@H]1CC/C(C)=C/CC/C(C)=C/CC[C@@]2(C)O
InChIInChI=1S/C20H30O3/c1-14-7-5-8-15(2)10-11-17-13-18(23-19(21)16(17)3)20(4,22)12-6-9-14/h8-9,17-18,22H,3,5-7,10-13H2,1-2,4H3/b14-9+,15-8+/t17-,18-,20+/m0/s1
InChIKeyVCLOBFBJUDXQFF-ZPPTYIRSSA-N
MW318.46 g/mol
LogP4.47
Rot. Bonds

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

(1S,4E,8E,12R,13S)-12-hydroxy-4,8,12-trimethyl-16-methylidene-14-oxabicyclo[11.3.1]heptadeca-4,8-dien-15-one (PubChem CID 10087270) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (1S,4E,8E,12R,13S)-12-hydroxy-4,8,12-trimethyl-16-methylidene-14-oxabicyclo[11.3.1]heptadeca-4,8-dien-15-one.

Molecular Properties

Compound Name(1S,4E,8E,12R,13S)-12-hydroxy-4,8,12-trimethyl-16-methylidene-14-oxabicyclo[11.3.1]heptadeca-4,8-dien-15-one
PubChem CID10087270
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(1S,4E,8E,12R,13S)-12-hydroxy-4,8,12-trimethyl-16-methylidene-14-oxabicyclo[11.3.1]heptadeca-4,8-dien-15-one
SMILESC=C1C(=O)O[C@H]2C[C@@H]1CC/C(C)=C/CC/C(C)=C/CC[C@@]2(C)O
InChIInChI=1S/C20H30O3/c1-14-7-5-8-15(2)10-11-17-13-18(23-19(21)16(17)3)20(4,22)12-6-9-14/h8-9,17-18,22H,3,5-7,10-13H2,1-2,4H3/b14-9+,15-8+/t17-,18-,20+/m0/s1
InChIKeyVCLOBFBJUDXQFF-ZPPTYIRSSA-N
XLogP4.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4E,8E,12R,13S)-12-hydroxy-4,8,12-trimethyl-16-methylidene-14-oxabicyclo[11.3.1]heptadeca-4,8-dien-15-one?
The IUPAC name of (1S,4E,8E,12R,13S)-12-hydroxy-4,8,12-trimethyl-16-methylidene-14-oxabicyclo[11.3.1]heptadeca-4,8-dien-15-one (CID 10087270) is (1S,4E,8E,12R,13S)-12-hydroxy-4,8,12-trimethyl-16-methylidene-14-oxabicyclo[11.3.1]heptadeca-4,8-dien-15-one.
What is the SMILES notation for (1S,4E,8E,12R,13S)-12-hydroxy-4,8,12-trimethyl-16-methylidene-14-oxabicyclo[11.3.1]heptadeca-4,8-dien-15-one?
The canonical SMILES for (1S,4E,8E,12R,13S)-12-hydroxy-4,8,12-trimethyl-16-methylidene-14-oxabicyclo[11.3.1]heptadeca-4,8-dien-15-one is C=C1C(=O)O[C@H]2C[C@@H]1CC/C(C)=C/CC/C(C)=C/CC[C@@]2(C)O.
What is the InChIKey of (1S,4E,8E,12R,13S)-12-hydroxy-4,8,12-trimethyl-16-methylidene-14-oxabicyclo[11.3.1]heptadeca-4,8-dien-15-one?
The InChIKey is VCLOBFBJUDXQFF-ZPPTYIRSSA-N. The full InChI is InChI=1S/C20H30O3/c1-14-7-5-8-15(2)10-11-17-13-18(23-19(21)16(17)3)20(4,22)12-6-9-14/h8-9,17-18,22H,3,5-7,10-13H2,1-2,4H3/b14-9+,15-8+/t17-,18-,20+/m0/s1.
What are the key properties of (1S,4E,8E,12R,13S)-12-hydroxy-4,8,12-trimethyl-16-methylidene-14-oxabicyclo[11.3.1]heptadeca-4,8-dien-15-one?
(1S,4E,8E,12R,13S)-12-hydroxy-4,8,12-trimethyl-16-methylidene-14-oxabicyclo[11.3.1]heptadeca-4,8-dien-15-one has a molecular weight of 318.46 g/mol, XLogP of 4.47, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4E,8E,12R,13S)-12-hydroxy-4,8,12-trimethyl-16-methylidene-14-oxabicyclo[11.3.1]heptadeca-4,8-dien-15-one is sourced from PubChem (CID 10087270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).