(1R,4S,8R,9S,12R)-4,8-dimethyl-10-methylidene-9-[(2E)-3-methylpenta-2,4-dienyl]-2-oxatricyclo[6.3.1.04,12]dodecan-3-one

C20H28O2 — CID 10733005

IUPAC(1R,4S,8R,9S,12R)-4,8-dimethyl-10-methylidene-9-[(2E)-3-methylpenta-2,4-dienyl]-2-oxatricyclo[6.3.1.04,12]dodecan-3-one
SMILESC=C/C(C)=C/C[C@H]1C(=C)C[C@H]2OC(=O)[C@@]3(C)CCC[C@@]1(C)[C@@H]23
InChIInChI=1S/C20H28O2/c1-6-13(2)8-9-15-14(3)12-16-17-19(15,4)10-7-11-20(17,5)18(21)22-16/h6,8,15-17H,1,3,7,9-12H2,2,4-5H3/b13-8+/t15-,16+,17+,19+,20-/m0/s1
InChIKeyZOWGCPFSPASCRH-PHTDPNITSA-N
MW300.44 g/mol
LogP4.82
Rot. Bonds3

About (1R,4S,8R,9S,12R)-4,8-dimethyl-10-methylidene-9-[(2E)-3-methylpenta-2,4-dienyl]-2-oxatricyclo[6.3.1.04,12]dodecan-3-one

(1R,4S,8R,9S,12R)-4,8-dimethyl-10-methylidene-9-[(2E)-3-methylpenta-2,4-dienyl]-2-oxatricyclo[6.3.1.04,12]dodecan-3-one (PubChem CID 10733005) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (1R,4S,8R,9S,12R)-4,8-dimethyl-10-methylidene-9-[(2E)-3-methylpenta-2,4-dienyl]-2-oxatricyclo[6.3.1.04,12]dodecan-3-one.

Molecular Properties

Compound Name(1R,4S,8R,9S,12R)-4,8-dimethyl-10-methylidene-9-[(2E)-3-methylpenta-2,4-dienyl]-2-oxatricyclo[6.3.1.04,12]dodecan-3-one
PubChem CID10733005
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name(1R,4S,8R,9S,12R)-4,8-dimethyl-10-methylidene-9-[(2E)-3-methylpenta-2,4-dienyl]-2-oxatricyclo[6.3.1.04,12]dodecan-3-one
SMILESC=C/C(C)=C/C[C@H]1C(=C)C[C@H]2OC(=O)[C@@]3(C)CCC[C@@]1(C)[C@@H]23
InChIInChI=1S/C20H28O2/c1-6-13(2)8-9-15-14(3)12-16-17-19(15,4)10-7-11-20(17,5)18(21)22-16/h6,8,15-17H,1,3,7,9-12H2,2,4-5H3/b13-8+/t15-,16+,17+,19+,20-/m0/s1
InChIKeyZOWGCPFSPASCRH-PHTDPNITSA-N
XLogP4.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,8R,9S,12R)-4,8-dimethyl-10-methylidene-9-[(2E)-3-methylpenta-2,4-dienyl]-2-oxatricyclo[6.3.1.04,12]dodecan-3-one?
The IUPAC name of (1R,4S,8R,9S,12R)-4,8-dimethyl-10-methylidene-9-[(2E)-3-methylpenta-2,4-dienyl]-2-oxatricyclo[6.3.1.04,12]dodecan-3-one (CID 10733005) is (1R,4S,8R,9S,12R)-4,8-dimethyl-10-methylidene-9-[(2E)-3-methylpenta-2,4-dienyl]-2-oxatricyclo[6.3.1.04,12]dodecan-3-one.
What is the SMILES notation for (1R,4S,8R,9S,12R)-4,8-dimethyl-10-methylidene-9-[(2E)-3-methylpenta-2,4-dienyl]-2-oxatricyclo[6.3.1.04,12]dodecan-3-one?
The canonical SMILES for (1R,4S,8R,9S,12R)-4,8-dimethyl-10-methylidene-9-[(2E)-3-methylpenta-2,4-dienyl]-2-oxatricyclo[6.3.1.04,12]dodecan-3-one is C=C/C(C)=C/C[C@H]1C(=C)C[C@H]2OC(=O)[C@@]3(C)CCC[C@@]1(C)[C@@H]23.
What is the InChIKey of (1R,4S,8R,9S,12R)-4,8-dimethyl-10-methylidene-9-[(2E)-3-methylpenta-2,4-dienyl]-2-oxatricyclo[6.3.1.04,12]dodecan-3-one?
The InChIKey is ZOWGCPFSPASCRH-PHTDPNITSA-N. The full InChI is InChI=1S/C20H28O2/c1-6-13(2)8-9-15-14(3)12-16-17-19(15,4)10-7-11-20(17,5)18(21)22-16/h6,8,15-17H,1,3,7,9-12H2,2,4-5H3/b13-8+/t15-,16+,17+,19+,20-/m0/s1.
What are the key properties of (1R,4S,8R,9S,12R)-4,8-dimethyl-10-methylidene-9-[(2E)-3-methylpenta-2,4-dienyl]-2-oxatricyclo[6.3.1.04,12]dodecan-3-one?
(1R,4S,8R,9S,12R)-4,8-dimethyl-10-methylidene-9-[(2E)-3-methylpenta-2,4-dienyl]-2-oxatricyclo[6.3.1.04,12]dodecan-3-one has a molecular weight of 300.44 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,8R,9S,12R)-4,8-dimethyl-10-methylidene-9-[(2E)-3-methylpenta-2,4-dienyl]-2-oxatricyclo[6.3.1.04,12]dodecan-3-one is sourced from PubChem (CID 10733005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).