(1R,2Z,5R,6Z,9R,10Z,14S,15S)-5,9-dihydroxy-15-(hydroxymethyl)-3,7,11,15-tetramethylbicyclo[12.1.0]pentadeca-2,6,10-trien-4-one

C20H30O4 — CID 6443279

IUPAC(1R,2Z,5R,6Z,9R,10Z,14S,15S)-5,9-dihydroxy-15-(hydroxymethyl)-3,7,11,15-tetramethylbicyclo[12.1.0]pentadeca-2,6,10-trien-4-one
SMILESC/C1=C/[C@H](O)C/C(C)=C\[C@@H](O)C(=O)/C(C)=C\[C@@H]2[C@H](CC1)[C@]2(C)CO
InChIInChI=1S/C20H30O4/c1-12-5-6-16-17(20(16,4)11-21)10-14(3)19(24)18(23)9-13(2)8-15(22)7-12/h7,9-10,15-18,21-23H,5-6,8,11H2,1-4H3/b12-7-,13-9-,14-10-/t15-,16-,17+,18+,20-/m0/s1
InChIKeyFEOSJHQSWIDLGT-INJUBXAJSA-N
MW334.46 g/mol
LogP2.54
Rot. Bonds1

About (1R,2Z,5R,6Z,9R,10Z,14S,15S)-5,9-dihydroxy-15-(hydroxymethyl)-3,7,11,15-tetramethylbicyclo[12.1.0]pentadeca-2,6,10-trien-4-one

(1R,2Z,5R,6Z,9R,10Z,14S,15S)-5,9-dihydroxy-15-(hydroxymethyl)-3,7,11,15-tetramethylbicyclo[12.1.0]pentadeca-2,6,10-trien-4-one (PubChem CID 6443279) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (1R,2Z,5R,6Z,9R,10Z,14S,15S)-5,9-dihydroxy-15-(hydroxymethyl)-3,7,11,15-tetramethylbicyclo[12.1.0]pentadeca-2,6,10-trien-4-one.

Molecular Properties

Compound Name(1R,2Z,5R,6Z,9R,10Z,14S,15S)-5,9-dihydroxy-15-(hydroxymethyl)-3,7,11,15-tetramethylbicyclo[12.1.0]pentadeca-2,6,10-trien-4-one
PubChem CID6443279
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(1R,2Z,5R,6Z,9R,10Z,14S,15S)-5,9-dihydroxy-15-(hydroxymethyl)-3,7,11,15-tetramethylbicyclo[12.1.0]pentadeca-2,6,10-trien-4-one
SMILESC/C1=C/[C@H](O)C/C(C)=C\[C@@H](O)C(=O)/C(C)=C\[C@@H]2[C@H](CC1)[C@]2(C)CO
InChIInChI=1S/C20H30O4/c1-12-5-6-16-17(20(16,4)11-21)10-14(3)19(24)18(23)9-13(2)8-15(22)7-12/h7,9-10,15-18,21-23H,5-6,8,11H2,1-4H3/b12-7-,13-9-,14-10-/t15-,16-,17+,18+,20-/m0/s1
InChIKeyFEOSJHQSWIDLGT-INJUBXAJSA-N
XLogP2.54
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2Z,5R,6Z,9R,10Z,14S,15S)-5,9-dihydroxy-15-(hydroxymethyl)-3,7,11,15-tetramethylbicyclo[12.1.0]pentadeca-2,6,10-trien-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2Z,5R,6Z,9R,10Z,14S,15S)-5,9-dihydroxy-15-(hydroxymethyl)-3,7,11,15-tetramethylbicyclo[12.1.0]pentadeca-2,6,10-trien-4-one?
The IUPAC name of (1R,2Z,5R,6Z,9R,10Z,14S,15S)-5,9-dihydroxy-15-(hydroxymethyl)-3,7,11,15-tetramethylbicyclo[12.1.0]pentadeca-2,6,10-trien-4-one (CID 6443279) is (1R,2Z,5R,6Z,9R,10Z,14S,15S)-5,9-dihydroxy-15-(hydroxymethyl)-3,7,11,15-tetramethylbicyclo[12.1.0]pentadeca-2,6,10-trien-4-one.
What is the SMILES notation for (1R,2Z,5R,6Z,9R,10Z,14S,15S)-5,9-dihydroxy-15-(hydroxymethyl)-3,7,11,15-tetramethylbicyclo[12.1.0]pentadeca-2,6,10-trien-4-one?
The canonical SMILES for (1R,2Z,5R,6Z,9R,10Z,14S,15S)-5,9-dihydroxy-15-(hydroxymethyl)-3,7,11,15-tetramethylbicyclo[12.1.0]pentadeca-2,6,10-trien-4-one is C/C1=C/[C@H](O)C/C(C)=C\[C@@H](O)C(=O)/C(C)=C\[C@@H]2[C@H](CC1)[C@]2(C)CO.
What is the InChIKey of (1R,2Z,5R,6Z,9R,10Z,14S,15S)-5,9-dihydroxy-15-(hydroxymethyl)-3,7,11,15-tetramethylbicyclo[12.1.0]pentadeca-2,6,10-trien-4-one?
The InChIKey is FEOSJHQSWIDLGT-INJUBXAJSA-N. The full InChI is InChI=1S/C20H30O4/c1-12-5-6-16-17(20(16,4)11-21)10-14(3)19(24)18(23)9-13(2)8-15(22)7-12/h7,9-10,15-18,21-23H,5-6,8,11H2,1-4H3/b12-7-,13-9-,14-10-/t15-,16-,17+,18+,20-/m0/s1.
What are the key properties of (1R,2Z,5R,6Z,9R,10Z,14S,15S)-5,9-dihydroxy-15-(hydroxymethyl)-3,7,11,15-tetramethylbicyclo[12.1.0]pentadeca-2,6,10-trien-4-one?
(1R,2Z,5R,6Z,9R,10Z,14S,15S)-5,9-dihydroxy-15-(hydroxymethyl)-3,7,11,15-tetramethylbicyclo[12.1.0]pentadeca-2,6,10-trien-4-one has a molecular weight of 334.46 g/mol, XLogP of 2.54, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2Z,5R,6Z,9R,10Z,14S,15S)-5,9-dihydroxy-15-(hydroxymethyl)-3,7,11,15-tetramethylbicyclo[12.1.0]pentadeca-2,6,10-trien-4-one is sourced from PubChem (CID 6443279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).