(1R,3E,5R,7S,8E,10S,14R)-3,7-dimethyl-13-methylidene-10-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-3,8-diene-5,7-diol

C20H32O3 — CID 15000128

IUPAC(1R,3E,5R,7S,8E,10S,14R)-3,7-dimethyl-13-methylidene-10-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-3,8-diene-5,7-diol
SMILESC=C1CC[C@@H](C(C)C)/C=C/[C@@](C)(O)C[C@@H](O)/C=C(\C)C[C@H]2O[C@H]12
InChIInChI=1S/C20H32O3/c1-13(2)16-7-6-15(4)19-18(23-19)11-14(3)10-17(21)12-20(5,22)9-8-16/h8-10,13,16-19,21-22H,4,6-7,11-12H2,1-3,5H3/b9-8+,14-10+/t16-,17+,18-,19-,20-/m1/s1
InChIKeyCOJBNIWQOBKWQK-OWJBYPRISA-N
MW320.47 g/mol
LogP3.77
Rot. Bonds1

About (1R,3E,5R,7S,8E,10S,14R)-3,7-dimethyl-13-methylidene-10-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-3,8-diene-5,7-diol

(1R,3E,5R,7S,8E,10S,14R)-3,7-dimethyl-13-methylidene-10-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-3,8-diene-5,7-diol (PubChem CID 15000128) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (1R,3E,5R,7S,8E,10S,14R)-3,7-dimethyl-13-methylidene-10-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-3,8-diene-5,7-diol.

Molecular Properties

Compound Name(1R,3E,5R,7S,8E,10S,14R)-3,7-dimethyl-13-methylidene-10-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-3,8-diene-5,7-diol
PubChem CID15000128
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(1R,3E,5R,7S,8E,10S,14R)-3,7-dimethyl-13-methylidene-10-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-3,8-diene-5,7-diol
SMILESC=C1CC[C@@H](C(C)C)/C=C/[C@@](C)(O)C[C@@H](O)/C=C(\C)C[C@H]2O[C@H]12
InChIInChI=1S/C20H32O3/c1-13(2)16-7-6-15(4)19-18(23-19)11-14(3)10-17(21)12-20(5,22)9-8-16/h8-10,13,16-19,21-22H,4,6-7,11-12H2,1-3,5H3/b9-8+,14-10+/t16-,17+,18-,19-,20-/m1/s1
InChIKeyCOJBNIWQOBKWQK-OWJBYPRISA-N
XLogP3.77
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,3E,5R,7S,8E,10S,14R)-3,7-dimethyl-13-methylidene-10-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-3,8-diene-5,7-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3E,5R,7S,8E,10S,14R)-3,7-dimethyl-13-methylidene-10-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-3,8-diene-5,7-diol?
The IUPAC name of (1R,3E,5R,7S,8E,10S,14R)-3,7-dimethyl-13-methylidene-10-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-3,8-diene-5,7-diol (CID 15000128) is (1R,3E,5R,7S,8E,10S,14R)-3,7-dimethyl-13-methylidene-10-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-3,8-diene-5,7-diol.
What is the SMILES notation for (1R,3E,5R,7S,8E,10S,14R)-3,7-dimethyl-13-methylidene-10-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-3,8-diene-5,7-diol?
The canonical SMILES for (1R,3E,5R,7S,8E,10S,14R)-3,7-dimethyl-13-methylidene-10-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-3,8-diene-5,7-diol is C=C1CC[C@@H](C(C)C)/C=C/[C@@](C)(O)C[C@@H](O)/C=C(\C)C[C@H]2O[C@H]12.
What is the InChIKey of (1R,3E,5R,7S,8E,10S,14R)-3,7-dimethyl-13-methylidene-10-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-3,8-diene-5,7-diol?
The InChIKey is COJBNIWQOBKWQK-OWJBYPRISA-N. The full InChI is InChI=1S/C20H32O3/c1-13(2)16-7-6-15(4)19-18(23-19)11-14(3)10-17(21)12-20(5,22)9-8-16/h8-10,13,16-19,21-22H,4,6-7,11-12H2,1-3,5H3/b9-8+,14-10+/t16-,17+,18-,19-,20-/m1/s1.
What are the key properties of (1R,3E,5R,7S,8E,10S,14R)-3,7-dimethyl-13-methylidene-10-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-3,8-diene-5,7-diol?
(1R,3E,5R,7S,8E,10S,14R)-3,7-dimethyl-13-methylidene-10-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-3,8-diene-5,7-diol has a molecular weight of 320.47 g/mol, XLogP of 3.77, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3E,5R,7S,8E,10S,14R)-3,7-dimethyl-13-methylidene-10-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-3,8-diene-5,7-diol is sourced from PubChem (CID 15000128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).