(3E,7E,10S,11R)-2-hydroxy-4,8-dimethyl-12-propan-2-ylidene-16-oxatricyclo[8.4.2.01,11]hexadeca-3,7-dien-15-one

C20H28O3 — CID 134939640

IUPAC(3E,7E,10S,11R)-2-hydroxy-4,8-dimethyl-12-propan-2-ylidene-16-oxatricyclo[8.4.2.01,11]hexadeca-3,7-dien-15-one
SMILESCC(C)=C1CCC23C(=O)O[C@@H](C/C(C)=C/CC/C(C)=C/C2O)[C@H]13
InChIInChI=1S/C20H28O3/c1-12(2)15-8-9-20-17(21)11-14(4)7-5-6-13(3)10-16(18(15)20)23-19(20)22/h6,11,16-18,21H,5,7-10H2,1-4H3/b13-6+,14-11+/t16-,17?,18-,20?/m0/s1
InChIKeyMNTITRCODCJEND-AQZHRTRESA-N
MW316.44 g/mol
LogP4.08
Rot. Bonds

About (3E,7E,10S,11R)-2-hydroxy-4,8-dimethyl-12-propan-2-ylidene-16-oxatricyclo[8.4.2.01,11]hexadeca-3,7-dien-15-one

(3E,7E,10S,11R)-2-hydroxy-4,8-dimethyl-12-propan-2-ylidene-16-oxatricyclo[8.4.2.01,11]hexadeca-3,7-dien-15-one (PubChem CID 134939640) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (3E,7E,10S,11R)-2-hydroxy-4,8-dimethyl-12-propan-2-ylidene-16-oxatricyclo[8.4.2.01,11]hexadeca-3,7-dien-15-one.

Molecular Properties

Compound Name(3E,7E,10S,11R)-2-hydroxy-4,8-dimethyl-12-propan-2-ylidene-16-oxatricyclo[8.4.2.01,11]hexadeca-3,7-dien-15-one
PubChem CID134939640
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(3E,7E,10S,11R)-2-hydroxy-4,8-dimethyl-12-propan-2-ylidene-16-oxatricyclo[8.4.2.01,11]hexadeca-3,7-dien-15-one
SMILESCC(C)=C1CCC23C(=O)O[C@@H](C/C(C)=C/CC/C(C)=C/C2O)[C@H]13
InChIInChI=1S/C20H28O3/c1-12(2)15-8-9-20-17(21)11-14(4)7-5-6-13(3)10-16(18(15)20)23-19(20)22/h6,11,16-18,21H,5,7-10H2,1-4H3/b13-6+,14-11+/t16-,17?,18-,20?/m0/s1
InChIKeyMNTITRCODCJEND-AQZHRTRESA-N
XLogP4.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3E,7E,10S,11R)-2-hydroxy-4,8-dimethyl-12-propan-2-ylidene-16-oxatricyclo[8.4.2.01,11]hexadeca-3,7-dien-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E,7E,10S,11R)-2-hydroxy-4,8-dimethyl-12-propan-2-ylidene-16-oxatricyclo[8.4.2.01,11]hexadeca-3,7-dien-15-one?
The IUPAC name of (3E,7E,10S,11R)-2-hydroxy-4,8-dimethyl-12-propan-2-ylidene-16-oxatricyclo[8.4.2.01,11]hexadeca-3,7-dien-15-one (CID 134939640) is (3E,7E,10S,11R)-2-hydroxy-4,8-dimethyl-12-propan-2-ylidene-16-oxatricyclo[8.4.2.01,11]hexadeca-3,7-dien-15-one.
What is the SMILES notation for (3E,7E,10S,11R)-2-hydroxy-4,8-dimethyl-12-propan-2-ylidene-16-oxatricyclo[8.4.2.01,11]hexadeca-3,7-dien-15-one?
The canonical SMILES for (3E,7E,10S,11R)-2-hydroxy-4,8-dimethyl-12-propan-2-ylidene-16-oxatricyclo[8.4.2.01,11]hexadeca-3,7-dien-15-one is CC(C)=C1CCC23C(=O)O[C@@H](C/C(C)=C/CC/C(C)=C/C2O)[C@H]13.
What is the InChIKey of (3E,7E,10S,11R)-2-hydroxy-4,8-dimethyl-12-propan-2-ylidene-16-oxatricyclo[8.4.2.01,11]hexadeca-3,7-dien-15-one?
The InChIKey is MNTITRCODCJEND-AQZHRTRESA-N. The full InChI is InChI=1S/C20H28O3/c1-12(2)15-8-9-20-17(21)11-14(4)7-5-6-13(3)10-16(18(15)20)23-19(20)22/h6,11,16-18,21H,5,7-10H2,1-4H3/b13-6+,14-11+/t16-,17?,18-,20?/m0/s1.
What are the key properties of (3E,7E,10S,11R)-2-hydroxy-4,8-dimethyl-12-propan-2-ylidene-16-oxatricyclo[8.4.2.01,11]hexadeca-3,7-dien-15-one?
(3E,7E,10S,11R)-2-hydroxy-4,8-dimethyl-12-propan-2-ylidene-16-oxatricyclo[8.4.2.01,11]hexadeca-3,7-dien-15-one has a molecular weight of 316.44 g/mol, XLogP of 4.08, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,7E,10S,11R)-2-hydroxy-4,8-dimethyl-12-propan-2-ylidene-16-oxatricyclo[8.4.2.01,11]hexadeca-3,7-dien-15-one is sourced from PubChem (CID 134939640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).