(4aR,7R,7aS)-4a-hydroxy-1,1,7-trimethyl-1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-4-one

C14H22O2 — CID 45033549

IUPAC(4aR,7R,7aS)-4a-hydroxy-1,1,7-trimethyl-1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-4-one
SMILESC[C@@H]1CC[C@]2(O)C(=O)CCC3C([C@H]12)C3(C)C
InChIInChI=1S/C14H22O2/c1-8-6-7-14(16)10(15)5-4-9-12(11(8)14)13(9,2)3/h8-9,11-12,16H,4-7H2,1-3H3/t8-,9?,11+,12?,14+/m1/s1
InChIKeyBEQYXBYLUJTQJC-JXVNPWSBSA-N
MW222.33 g/mol
LogP2.40
Rot. Bonds

About (4aR,7R,7aS)-4a-hydroxy-1,1,7-trimethyl-1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-4-one

(4aR,7R,7aS)-4a-hydroxy-1,1,7-trimethyl-1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-4-one (PubChem CID 45033549) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (4aR,7R,7aS)-4a-hydroxy-1,1,7-trimethyl-1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-4-one.

Molecular Properties

Compound Name(4aR,7R,7aS)-4a-hydroxy-1,1,7-trimethyl-1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-4-one
PubChem CID45033549
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(4aR,7R,7aS)-4a-hydroxy-1,1,7-trimethyl-1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-4-one
SMILESC[C@@H]1CC[C@]2(O)C(=O)CCC3C([C@H]12)C3(C)C
InChIInChI=1S/C14H22O2/c1-8-6-7-14(16)10(15)5-4-9-12(11(8)14)13(9,2)3/h8-9,11-12,16H,4-7H2,1-3H3/t8-,9?,11+,12?,14+/m1/s1
InChIKeyBEQYXBYLUJTQJC-JXVNPWSBSA-N
XLogP2.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4aR,7R,7aS)-4a-hydroxy-1,1,7-trimethyl-1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-4-one with MolForge

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Related Compounds

(1aR,4aS,7S,7aS,7bS)-7-hydroxy-1,1,4a,7-tetramethyl-2,3,5,6,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-4-one
CID 7099861
(1aR,4S,4aS,7R,7aS,7bR)-1,1,4,7-tetramethyl-1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[h]azulene-4,4a-diol
CID 15275582
1,1,4,7-tetramethyl-1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[h]azulene-4,4a-diol
CID 4137034
(1aR,4aS,7S,7aS,7bR)-7-hydroxy-1,1,7-trimethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-4-one
CID 7099871
(1R,3aR,8R,8aR)-8-hydroxy-1,3a-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one
CID 125113731
(1aR,4R,4aR,7R,7aS,7bS)-1,1,7-trimethylspiro[1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[h]azulene-4,2'-oxirane]-4a-ol
CID 125114014
cis-(3S,4R)-2-hydroxy-2,3,4-trimethylcyclohexan-1-one
CID 10920759
(1aR,3aS,7aS,7bR)-1,1,3a-trimethyl-2,3,5,6,7a,7b-hexahydro-1aH-cyclopropa[a]naphthalene-4,7-dione
CID 15385781
(1aS,4S,4aR,7R,7aR,7bR)-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulene-4,7-diol
CID 40630704
(1aR,4R,4aR,7R,7aR,7bR)-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulene-4,7-diol
CID 42433551
(1aS,4S,4aS,7aS,7bR)-1,1,4-trimethyl-7-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-4-ol
CID 162962302
1,1,4,7-tetramethyl-2,3,5,6,7a,7b-hexahydro-1aH-cyclopropa[h]azulen-7-ol
CID 14038848

Frequently Asked Questions

What is the IUPAC name of (4aR,7R,7aS)-4a-hydroxy-1,1,7-trimethyl-1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-4-one?
The IUPAC name of (4aR,7R,7aS)-4a-hydroxy-1,1,7-trimethyl-1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-4-one (CID 45033549) is (4aR,7R,7aS)-4a-hydroxy-1,1,7-trimethyl-1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-4-one.
What is the SMILES notation for (4aR,7R,7aS)-4a-hydroxy-1,1,7-trimethyl-1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-4-one?
The canonical SMILES for (4aR,7R,7aS)-4a-hydroxy-1,1,7-trimethyl-1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-4-one is C[C@@H]1CC[C@]2(O)C(=O)CCC3C([C@H]12)C3(C)C.
What is the InChIKey of (4aR,7R,7aS)-4a-hydroxy-1,1,7-trimethyl-1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-4-one?
The InChIKey is BEQYXBYLUJTQJC-JXVNPWSBSA-N. The full InChI is InChI=1S/C14H22O2/c1-8-6-7-14(16)10(15)5-4-9-12(11(8)14)13(9,2)3/h8-9,11-12,16H,4-7H2,1-3H3/t8-,9?,11+,12?,14+/m1/s1.
What are the key properties of (4aR,7R,7aS)-4a-hydroxy-1,1,7-trimethyl-1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-4-one?
(4aR,7R,7aS)-4a-hydroxy-1,1,7-trimethyl-1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-4-one has a molecular weight of 222.33 g/mol, XLogP of 2.40, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7R,7aS)-4a-hydroxy-1,1,7-trimethyl-1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-4-one is sourced from PubChem (CID 45033549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).