(3S,6R,7R,9Z,11S)-6-(2-hydroxypropan-2-yl)-3,10,14-trimethyltricyclo[9.3.0.03,7]tetradeca-1(14),9-diene-4,13-dione

C20H28O3 — CID 155519462

IUPAC(3S,6R,7R,9Z,11S)-6-(2-hydroxypropan-2-yl)-3,10,14-trimethyltricyclo[9.3.0.03,7]tetradeca-1(14),9-diene-4,13-dione
SMILESCC1=C2C[C@]3(C)C(=O)C[C@@H](C(C)(C)O)[C@H]3C/C=C(/C)[C@@H]2CC1=O
InChIInChI=1S/C20H28O3/c1-11-6-7-15-16(19(3,4)23)9-18(22)20(15,5)10-14-12(2)17(21)8-13(11)14/h6,13,15-16,23H,7-10H2,1-5H3/b11-6-/t13-,15+,16+,20-/m0/s1
InChIKeyMXRDKYJNQZLJKG-GLXKOJNESA-N
MW316.44 g/mol
LogP3.61
Rot. Bonds1

About (3S,6R,7R,9Z,11S)-6-(2-hydroxypropan-2-yl)-3,10,14-trimethyltricyclo[9.3.0.03,7]tetradeca-1(14),9-diene-4,13-dione

(3S,6R,7R,9Z,11S)-6-(2-hydroxypropan-2-yl)-3,10,14-trimethyltricyclo[9.3.0.03,7]tetradeca-1(14),9-diene-4,13-dione (PubChem CID 155519462) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (3S,6R,7R,9Z,11S)-6-(2-hydroxypropan-2-yl)-3,10,14-trimethyltricyclo[9.3.0.03,7]tetradeca-1(14),9-diene-4,13-dione.

Molecular Properties

Compound Name(3S,6R,7R,9Z,11S)-6-(2-hydroxypropan-2-yl)-3,10,14-trimethyltricyclo[9.3.0.03,7]tetradeca-1(14),9-diene-4,13-dione
PubChem CID155519462
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(3S,6R,7R,9Z,11S)-6-(2-hydroxypropan-2-yl)-3,10,14-trimethyltricyclo[9.3.0.03,7]tetradeca-1(14),9-diene-4,13-dione
SMILESCC1=C2C[C@]3(C)C(=O)C[C@@H](C(C)(C)O)[C@H]3C/C=C(/C)[C@@H]2CC1=O
InChIInChI=1S/C20H28O3/c1-11-6-7-15-16(19(3,4)23)9-18(22)20(15,5)10-14-12(2)17(21)8-13(11)14/h6,13,15-16,23H,7-10H2,1-5H3/b11-6-/t13-,15+,16+,20-/m0/s1
InChIKeyMXRDKYJNQZLJKG-GLXKOJNESA-N
XLogP3.61
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,6R,7R,9Z,11S)-6-(2-hydroxypropan-2-yl)-3,10,14-trimethyltricyclo[9.3.0.03,7]tetradeca-1(14),9-diene-4,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,7R,9Z,11S)-6-(2-hydroxypropan-2-yl)-3,10,14-trimethyltricyclo[9.3.0.03,7]tetradeca-1(14),9-diene-4,13-dione?
The IUPAC name of (3S,6R,7R,9Z,11S)-6-(2-hydroxypropan-2-yl)-3,10,14-trimethyltricyclo[9.3.0.03,7]tetradeca-1(14),9-diene-4,13-dione (CID 155519462) is (3S,6R,7R,9Z,11S)-6-(2-hydroxypropan-2-yl)-3,10,14-trimethyltricyclo[9.3.0.03,7]tetradeca-1(14),9-diene-4,13-dione.
What is the SMILES notation for (3S,6R,7R,9Z,11S)-6-(2-hydroxypropan-2-yl)-3,10,14-trimethyltricyclo[9.3.0.03,7]tetradeca-1(14),9-diene-4,13-dione?
The canonical SMILES for (3S,6R,7R,9Z,11S)-6-(2-hydroxypropan-2-yl)-3,10,14-trimethyltricyclo[9.3.0.03,7]tetradeca-1(14),9-diene-4,13-dione is CC1=C2C[C@]3(C)C(=O)C[C@@H](C(C)(C)O)[C@H]3C/C=C(/C)[C@@H]2CC1=O.
What is the InChIKey of (3S,6R,7R,9Z,11S)-6-(2-hydroxypropan-2-yl)-3,10,14-trimethyltricyclo[9.3.0.03,7]tetradeca-1(14),9-diene-4,13-dione?
The InChIKey is MXRDKYJNQZLJKG-GLXKOJNESA-N. The full InChI is InChI=1S/C20H28O3/c1-11-6-7-15-16(19(3,4)23)9-18(22)20(15,5)10-14-12(2)17(21)8-13(11)14/h6,13,15-16,23H,7-10H2,1-5H3/b11-6-/t13-,15+,16+,20-/m0/s1.
What are the key properties of (3S,6R,7R,9Z,11S)-6-(2-hydroxypropan-2-yl)-3,10,14-trimethyltricyclo[9.3.0.03,7]tetradeca-1(14),9-diene-4,13-dione?
(3S,6R,7R,9Z,11S)-6-(2-hydroxypropan-2-yl)-3,10,14-trimethyltricyclo[9.3.0.03,7]tetradeca-1(14),9-diene-4,13-dione has a molecular weight of 316.44 g/mol, XLogP of 3.61, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,7R,9Z,11S)-6-(2-hydroxypropan-2-yl)-3,10,14-trimethyltricyclo[9.3.0.03,7]tetradeca-1(14),9-diene-4,13-dione is sourced from PubChem (CID 155519462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).