(3S,6S,7S)-3,12-dimethyl-6-prop-1-enyl-2,4,11-trioxatricyclo[7.4.0.03,7]trideca-1(9),12-dien-10-one

C15H18O4 — CID 162918233

IUPAC(3S,6S,7S)-3,12-dimethyl-6-prop-1-enyl-2,4,11-trioxatricyclo[7.4.0.03,7]trideca-1(9),12-dien-10-one
SMILESCC=C[C@@H]1CO[C@@]2(C)Oc3cc(C)oc(=O)c3C[C@@H]12
InChIInChI=1S/C15H18O4/c1-4-5-10-8-17-15(3)12(10)7-11-13(19-15)6-9(2)18-14(11)16/h4-6,10,12H,7-8H2,1-3H3/t10-,12+,15+/m1/s1
InChIKeyPTWFCYRSHMFZKL-GMXABZIVSA-N
MW262.31 g/mol
LogP2.44
Rot. Bonds1

About (3S,6S,7S)-3,12-dimethyl-6-prop-1-enyl-2,4,11-trioxatricyclo[7.4.0.03,7]trideca-1(9),12-dien-10-one

(3S,6S,7S)-3,12-dimethyl-6-prop-1-enyl-2,4,11-trioxatricyclo[7.4.0.03,7]trideca-1(9),12-dien-10-one (PubChem CID 162918233) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is (3S,6S,7S)-3,12-dimethyl-6-prop-1-enyl-2,4,11-trioxatricyclo[7.4.0.03,7]trideca-1(9),12-dien-10-one.

Molecular Properties

Compound Name(3S,6S,7S)-3,12-dimethyl-6-prop-1-enyl-2,4,11-trioxatricyclo[7.4.0.03,7]trideca-1(9),12-dien-10-one
PubChem CID162918233
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name(3S,6S,7S)-3,12-dimethyl-6-prop-1-enyl-2,4,11-trioxatricyclo[7.4.0.03,7]trideca-1(9),12-dien-10-one
SMILESCC=C[C@@H]1CO[C@@]2(C)Oc3cc(C)oc(=O)c3C[C@@H]12
InChIInChI=1S/C15H18O4/c1-4-5-10-8-17-15(3)12(10)7-11-13(19-15)6-9(2)18-14(11)16/h4-6,10,12H,7-8H2,1-3H3/t10-,12+,15+/m1/s1
InChIKeyPTWFCYRSHMFZKL-GMXABZIVSA-N
XLogP2.44
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,6S,7S)-3,12-dimethyl-6-prop-1-enyl-2,4,11-trioxatricyclo[7.4.0.03,7]trideca-1(9),12-dien-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,7S)-3,12-dimethyl-6-prop-1-enyl-2,4,11-trioxatricyclo[7.4.0.03,7]trideca-1(9),12-dien-10-one?
The IUPAC name of (3S,6S,7S)-3,12-dimethyl-6-prop-1-enyl-2,4,11-trioxatricyclo[7.4.0.03,7]trideca-1(9),12-dien-10-one (CID 162918233) is (3S,6S,7S)-3,12-dimethyl-6-prop-1-enyl-2,4,11-trioxatricyclo[7.4.0.03,7]trideca-1(9),12-dien-10-one.
What is the SMILES notation for (3S,6S,7S)-3,12-dimethyl-6-prop-1-enyl-2,4,11-trioxatricyclo[7.4.0.03,7]trideca-1(9),12-dien-10-one?
The canonical SMILES for (3S,6S,7S)-3,12-dimethyl-6-prop-1-enyl-2,4,11-trioxatricyclo[7.4.0.03,7]trideca-1(9),12-dien-10-one is CC=C[C@@H]1CO[C@@]2(C)Oc3cc(C)oc(=O)c3C[C@@H]12.
What is the InChIKey of (3S,6S,7S)-3,12-dimethyl-6-prop-1-enyl-2,4,11-trioxatricyclo[7.4.0.03,7]trideca-1(9),12-dien-10-one?
The InChIKey is PTWFCYRSHMFZKL-GMXABZIVSA-N. The full InChI is InChI=1S/C15H18O4/c1-4-5-10-8-17-15(3)12(10)7-11-13(19-15)6-9(2)18-14(11)16/h4-6,10,12H,7-8H2,1-3H3/t10-,12+,15+/m1/s1.
What are the key properties of (3S,6S,7S)-3,12-dimethyl-6-prop-1-enyl-2,4,11-trioxatricyclo[7.4.0.03,7]trideca-1(9),12-dien-10-one?
(3S,6S,7S)-3,12-dimethyl-6-prop-1-enyl-2,4,11-trioxatricyclo[7.4.0.03,7]trideca-1(9),12-dien-10-one has a molecular weight of 262.31 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,7S)-3,12-dimethyl-6-prop-1-enyl-2,4,11-trioxatricyclo[7.4.0.03,7]trideca-1(9),12-dien-10-one is sourced from PubChem (CID 162918233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).