(1S,4S,6S,9E,12R)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-one

C20H30O2 — CID 46888355

IUPAC(1S,4S,6S,9E,12R)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-one
SMILESCC(C)=C1C(=O)C[C@@]2(C)C/C=C(\C)CC[C@@H]3O[C@@]3(C)CC[C@H]12
InChIInChI=1S/C20H30O2/c1-13(2)18-15-9-11-20(5)17(22-20)7-6-14(3)8-10-19(15,4)12-16(18)21/h8,15,17H,6-7,9-12H2,1-5H3/b14-8+/t15-,17+,19-,20+/m1/s1
InChIKeyDAAUGGLPOJTNDZ-YLMLULSTSA-N
MW302.46 g/mol
LogP4.99
Rot. Bonds

About (1S,4S,6S,9E,12R)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-one

(1S,4S,6S,9E,12R)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-one (PubChem CID 46888355) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (1S,4S,6S,9E,12R)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-one.

Molecular Properties

Compound Name(1S,4S,6S,9E,12R)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-one
PubChem CID46888355
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(1S,4S,6S,9E,12R)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-one
SMILESCC(C)=C1C(=O)C[C@@]2(C)C/C=C(\C)CC[C@@H]3O[C@@]3(C)CC[C@H]12
InChIInChI=1S/C20H30O2/c1-13(2)18-15-9-11-20(5)17(22-20)7-6-14(3)8-10-19(15,4)12-16(18)21/h8,15,17H,6-7,9-12H2,1-5H3/b14-8+/t15-,17+,19-,20+/m1/s1
InChIKeyDAAUGGLPOJTNDZ-YLMLULSTSA-N
XLogP4.99
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,6S,9E,12R)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-one?
The IUPAC name of (1S,4S,6S,9E,12R)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-one (CID 46888355) is (1S,4S,6S,9E,12R)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-one.
What is the SMILES notation for (1S,4S,6S,9E,12R)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-one?
The canonical SMILES for (1S,4S,6S,9E,12R)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-one is CC(C)=C1C(=O)C[C@@]2(C)C/C=C(\C)CC[C@@H]3O[C@@]3(C)CC[C@H]12.
What is the InChIKey of (1S,4S,6S,9E,12R)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-one?
The InChIKey is DAAUGGLPOJTNDZ-YLMLULSTSA-N. The full InChI is InChI=1S/C20H30O2/c1-13(2)18-15-9-11-20(5)17(22-20)7-6-14(3)8-10-19(15,4)12-16(18)21/h8,15,17H,6-7,9-12H2,1-5H3/b14-8+/t15-,17+,19-,20+/m1/s1.
What are the key properties of (1S,4S,6S,9E,12R)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-one?
(1S,4S,6S,9E,12R)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-one has a molecular weight of 302.46 g/mol, XLogP of 4.99, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,6S,9E,12R)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-one is sourced from PubChem (CID 46888355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).