(3E)-5-hydroxy-6-[(1R,2R,3R,5R,6R,7S,10R)-5-hydroxy-6,10-dimethyl-3-tricyclo[5.3.0.02,6]decanyl]hepta-3,6-dien-2-one

C19H28O3 — CID 118736641

IUPAC(3E)-5-hydroxy-6-[(1R,2R,3R,5R,6R,7S,10R)-5-hydroxy-6,10-dimethyl-3-tricyclo[5.3.0.02,6]decanyl]hepta-3,6-dien-2-one
SMILESC=C(C(O)/C=C/C(C)=O)[C@@H]1C[C@@H](O)[C@@]2(C)[C@@H]1[C@@H]1[C@H](C)CC[C@@H]12
InChIInChI=1S/C19H28O3/c1-10-5-7-14-17(10)18-13(9-16(22)19(14,18)4)12(3)15(21)8-6-11(2)20/h6,8,10,13-18,21-22H,3,5,7,9H2,1-2,4H3/b8-6+/t10-,13+,14+,15?,16-,17-,18+,19+/m1/s1
InChIKeyJSPRVNRJZLYISA-CPPSQWIQSA-N
MW304.43 g/mol
LogP2.73
Rot. Bonds4

About (3E)-5-hydroxy-6-[(1R,2R,3R,5R,6R,7S,10R)-5-hydroxy-6,10-dimethyl-3-tricyclo[5.3.0.02,6]decanyl]hepta-3,6-dien-2-one

(3E)-5-hydroxy-6-[(1R,2R,3R,5R,6R,7S,10R)-5-hydroxy-6,10-dimethyl-3-tricyclo[5.3.0.02,6]decanyl]hepta-3,6-dien-2-one (PubChem CID 118736641) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is (3E)-5-hydroxy-6-[(1R,2R,3R,5R,6R,7S,10R)-5-hydroxy-6,10-dimethyl-3-tricyclo[5.3.0.02,6]decanyl]hepta-3,6-dien-2-one.

Molecular Properties

Compound Name(3E)-5-hydroxy-6-[(1R,2R,3R,5R,6R,7S,10R)-5-hydroxy-6,10-dimethyl-3-tricyclo[5.3.0.02,6]decanyl]hepta-3,6-dien-2-one
PubChem CID118736641
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name(3E)-5-hydroxy-6-[(1R,2R,3R,5R,6R,7S,10R)-5-hydroxy-6,10-dimethyl-3-tricyclo[5.3.0.02,6]decanyl]hepta-3,6-dien-2-one
SMILESC=C(C(O)/C=C/C(C)=O)[C@@H]1C[C@@H](O)[C@@]2(C)[C@@H]1[C@@H]1[C@H](C)CC[C@@H]12
InChIInChI=1S/C19H28O3/c1-10-5-7-14-17(10)18-13(9-16(22)19(14,18)4)12(3)15(21)8-6-11(2)20/h6,8,10,13-18,21-22H,3,5,7,9H2,1-2,4H3/b8-6+/t10-,13+,14+,15?,16-,17-,18+,19+/m1/s1
InChIKeyJSPRVNRJZLYISA-CPPSQWIQSA-N
XLogP2.73
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-5-hydroxy-6-[(1R,2R,3R,5R,6R,7S,10R)-5-hydroxy-6,10-dimethyl-3-tricyclo[5.3.0.02,6]decanyl]hepta-3,6-dien-2-one?
The IUPAC name of (3E)-5-hydroxy-6-[(1R,2R,3R,5R,6R,7S,10R)-5-hydroxy-6,10-dimethyl-3-tricyclo[5.3.0.02,6]decanyl]hepta-3,6-dien-2-one (CID 118736641) is (3E)-5-hydroxy-6-[(1R,2R,3R,5R,6R,7S,10R)-5-hydroxy-6,10-dimethyl-3-tricyclo[5.3.0.02,6]decanyl]hepta-3,6-dien-2-one.
What is the SMILES notation for (3E)-5-hydroxy-6-[(1R,2R,3R,5R,6R,7S,10R)-5-hydroxy-6,10-dimethyl-3-tricyclo[5.3.0.02,6]decanyl]hepta-3,6-dien-2-one?
The canonical SMILES for (3E)-5-hydroxy-6-[(1R,2R,3R,5R,6R,7S,10R)-5-hydroxy-6,10-dimethyl-3-tricyclo[5.3.0.02,6]decanyl]hepta-3,6-dien-2-one is C=C(C(O)/C=C/C(C)=O)[C@@H]1C[C@@H](O)[C@@]2(C)[C@@H]1[C@@H]1[C@H](C)CC[C@@H]12.
What is the InChIKey of (3E)-5-hydroxy-6-[(1R,2R,3R,5R,6R,7S,10R)-5-hydroxy-6,10-dimethyl-3-tricyclo[5.3.0.02,6]decanyl]hepta-3,6-dien-2-one?
The InChIKey is JSPRVNRJZLYISA-CPPSQWIQSA-N. The full InChI is InChI=1S/C19H28O3/c1-10-5-7-14-17(10)18-13(9-16(22)19(14,18)4)12(3)15(21)8-6-11(2)20/h6,8,10,13-18,21-22H,3,5,7,9H2,1-2,4H3/b8-6+/t10-,13+,14+,15?,16-,17-,18+,19+/m1/s1.
What are the key properties of (3E)-5-hydroxy-6-[(1R,2R,3R,5R,6R,7S,10R)-5-hydroxy-6,10-dimethyl-3-tricyclo[5.3.0.02,6]decanyl]hepta-3,6-dien-2-one?
(3E)-5-hydroxy-6-[(1R,2R,3R,5R,6R,7S,10R)-5-hydroxy-6,10-dimethyl-3-tricyclo[5.3.0.02,6]decanyl]hepta-3,6-dien-2-one has a molecular weight of 304.43 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-hydroxy-6-[(1R,2R,3R,5R,6R,7S,10R)-5-hydroxy-6,10-dimethyl-3-tricyclo[5.3.0.02,6]decanyl]hepta-3,6-dien-2-one is sourced from PubChem (CID 118736641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).