(4R)-5-[(1S,1aR,4aR,7S,7aR,7bR)-7-hydroxy-1,7-dimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-1-yl]-4-hydroxy-2-methylcyclopent-2-en-1-one

C20H28O3 — CID 72947027

IUPAC(4R)-5-[(1S,1aR,4aR,7S,7aR,7bR)-7-hydroxy-1,7-dimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-1-yl]-4-hydroxy-2-methylcyclopent-2-en-1-one
SMILESC=C1CC[C@@H]2[C@H]([C@H]3[C@H]1CC[C@]3(C)O)[C@@]2(C)C1C(=O)C(C)=C[C@H]1O
InChIInChI=1S/C20H28O3/c1-10-5-6-13-16(15-12(10)7-8-19(15,3)23)20(13,4)17-14(21)9-11(2)18(17)22/h9,12-17,21,23H,1,5-8H2,2-4H3/t12-,13+,14+,15+,16+,17?,19-,20-/m0/s1
InChIKeyQEAMBMSEMFYHFI-GEOUUSLWSA-N
MW316.44 g/mol
LogP2.87
Rot. Bonds1

About (4R)-5-[(1S,1aR,4aR,7S,7aR,7bR)-7-hydroxy-1,7-dimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-1-yl]-4-hydroxy-2-methylcyclopent-2-en-1-one

(4R)-5-[(1S,1aR,4aR,7S,7aR,7bR)-7-hydroxy-1,7-dimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-1-yl]-4-hydroxy-2-methylcyclopent-2-en-1-one (PubChem CID 72947027) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (4R)-5-[(1S,1aR,4aR,7S,7aR,7bR)-7-hydroxy-1,7-dimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-1-yl]-4-hydroxy-2-methylcyclopent-2-en-1-one.

Molecular Properties

Compound Name(4R)-5-[(1S,1aR,4aR,7S,7aR,7bR)-7-hydroxy-1,7-dimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-1-yl]-4-hydroxy-2-methylcyclopent-2-en-1-one
PubChem CID72947027
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(4R)-5-[(1S,1aR,4aR,7S,7aR,7bR)-7-hydroxy-1,7-dimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-1-yl]-4-hydroxy-2-methylcyclopent-2-en-1-one
SMILESC=C1CC[C@@H]2[C@H]([C@H]3[C@H]1CC[C@]3(C)O)[C@@]2(C)C1C(=O)C(C)=C[C@H]1O
InChIInChI=1S/C20H28O3/c1-10-5-6-13-16(15-12(10)7-8-19(15,3)23)20(13,4)17-14(21)9-11(2)18(17)22/h9,12-17,21,23H,1,5-8H2,2-4H3/t12-,13+,14+,15+,16+,17?,19-,20-/m0/s1
InChIKeyQEAMBMSEMFYHFI-GEOUUSLWSA-N
XLogP2.87
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4R)-5-[(1S,1aR,4aR,7S,7aR,7bR)-7-hydroxy-1,7-dimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-1-yl]-4-hydroxy-2-methylcyclopent-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-5-[(1S,1aR,4aR,7S,7aR,7bR)-7-hydroxy-1,7-dimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-1-yl]-4-hydroxy-2-methylcyclopent-2-en-1-one?
The IUPAC name of (4R)-5-[(1S,1aR,4aR,7S,7aR,7bR)-7-hydroxy-1,7-dimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-1-yl]-4-hydroxy-2-methylcyclopent-2-en-1-one (CID 72947027) is (4R)-5-[(1S,1aR,4aR,7S,7aR,7bR)-7-hydroxy-1,7-dimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-1-yl]-4-hydroxy-2-methylcyclopent-2-en-1-one.
What is the SMILES notation for (4R)-5-[(1S,1aR,4aR,7S,7aR,7bR)-7-hydroxy-1,7-dimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-1-yl]-4-hydroxy-2-methylcyclopent-2-en-1-one?
The canonical SMILES for (4R)-5-[(1S,1aR,4aR,7S,7aR,7bR)-7-hydroxy-1,7-dimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-1-yl]-4-hydroxy-2-methylcyclopent-2-en-1-one is C=C1CC[C@@H]2[C@H]([C@H]3[C@H]1CC[C@]3(C)O)[C@@]2(C)C1C(=O)C(C)=C[C@H]1O.
What is the InChIKey of (4R)-5-[(1S,1aR,4aR,7S,7aR,7bR)-7-hydroxy-1,7-dimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-1-yl]-4-hydroxy-2-methylcyclopent-2-en-1-one?
The InChIKey is QEAMBMSEMFYHFI-GEOUUSLWSA-N. The full InChI is InChI=1S/C20H28O3/c1-10-5-6-13-16(15-12(10)7-8-19(15,3)23)20(13,4)17-14(21)9-11(2)18(17)22/h9,12-17,21,23H,1,5-8H2,2-4H3/t12-,13+,14+,15+,16+,17?,19-,20-/m0/s1.
What are the key properties of (4R)-5-[(1S,1aR,4aR,7S,7aR,7bR)-7-hydroxy-1,7-dimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-1-yl]-4-hydroxy-2-methylcyclopent-2-en-1-one?
(4R)-5-[(1S,1aR,4aR,7S,7aR,7bR)-7-hydroxy-1,7-dimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-1-yl]-4-hydroxy-2-methylcyclopent-2-en-1-one has a molecular weight of 316.44 g/mol, XLogP of 2.87, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-[(1S,1aR,4aR,7S,7aR,7bR)-7-hydroxy-1,7-dimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-1-yl]-4-hydroxy-2-methylcyclopent-2-en-1-one is sourced from PubChem (CID 72947027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).