(4S,4aR)-4a-hydroxy-1,1,4,7-tetramethyl-1a,2,3,4,5,7b-hexahydrocyclopropa[e]azulen-6-one

C15H22O2 — CID 5273907

IUPAC(4S,4aR)-4a-hydroxy-1,1,4,7-tetramethyl-1a,2,3,4,5,7b-hexahydrocyclopropa[e]azulen-6-one
SMILESCC1=C2C3C(CC[C@H](C)[C@]2(O)CC1=O)C3(C)C
InChIInChI=1S/C15H22O2/c1-8-5-6-10-13(14(10,3)4)12-9(2)11(16)7-15(8,12)17/h8,10,13,17H,5-7H2,1-4H3/t8-,10?,13?,15+/m0/s1
InChIKeyZBZKCPGSZOLGGP-QAJPGIAFSA-N
MW234.34 g/mol
LogP2.71
Rot. Bonds

About (4S,4aR)-4a-hydroxy-1,1,4,7-tetramethyl-1a,2,3,4,5,7b-hexahydrocyclopropa[e]azulen-6-one

(4S,4aR)-4a-hydroxy-1,1,4,7-tetramethyl-1a,2,3,4,5,7b-hexahydrocyclopropa[e]azulen-6-one (PubChem CID 5273907) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (4S,4aR)-4a-hydroxy-1,1,4,7-tetramethyl-1a,2,3,4,5,7b-hexahydrocyclopropa[e]azulen-6-one.

Molecular Properties

Compound Name(4S,4aR)-4a-hydroxy-1,1,4,7-tetramethyl-1a,2,3,4,5,7b-hexahydrocyclopropa[e]azulen-6-one
PubChem CID5273907
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(4S,4aR)-4a-hydroxy-1,1,4,7-tetramethyl-1a,2,3,4,5,7b-hexahydrocyclopropa[e]azulen-6-one
SMILESCC1=C2C3C(CC[C@H](C)[C@]2(O)CC1=O)C3(C)C
InChIInChI=1S/C15H22O2/c1-8-5-6-10-13(14(10,3)4)12-9(2)11(16)7-15(8,12)17/h8,10,13,17H,5-7H2,1-4H3/t8-,10?,13?,15+/m0/s1
InChIKeyZBZKCPGSZOLGGP-QAJPGIAFSA-N
XLogP2.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,7S,8R,11R,12S)-7-hydroxy-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-3-en-5-one
CID 135022027
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CID 162977968
(3aS,4S,5aS,6R,8aR)-3a-hydroxy-1,4,8a-trimethyl-6-propan-2-yl-3,4,5,5a,6,7,8,9-octahydrocyclopenta[f]azulen-2-one
CID 162977969
6,6-dimethylbicyclo[3.1.0]hexan-2-one
CID 12740328
(5R)-5-hydroxy-2,3,5-trimethylcyclohex-2-ene-1,4-dione
CID 170009983
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(1R,6S)-7,7-dimethylbicyclo[4.1.0]heptan-2-one
CID 100979863
[(3R,4S,6R,7S,9S,10S,11R)-9,11-dihydroxy-3,10,14-trimethyl-13-oxo-6-propan-2-yl-4-tricyclo[9.3.0.03,7]tetradec-1(14)-enyl] acetate
CID 162947259
1,1,2,3,3-pentamethyl-3a,6,7,7a-tetrahydro-2H-indene-4,5-dione
CID 70926475
(4aR,5S,8aS,9S,9aS)-9,9a-dihydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-2-one
CID 38358020
4,4,5-trimethylcyclohexane-1,2-dione
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Frequently Asked Questions

What is the IUPAC name of (4S,4aR)-4a-hydroxy-1,1,4,7-tetramethyl-1a,2,3,4,5,7b-hexahydrocyclopropa[e]azulen-6-one?
The IUPAC name of (4S,4aR)-4a-hydroxy-1,1,4,7-tetramethyl-1a,2,3,4,5,7b-hexahydrocyclopropa[e]azulen-6-one (CID 5273907) is (4S,4aR)-4a-hydroxy-1,1,4,7-tetramethyl-1a,2,3,4,5,7b-hexahydrocyclopropa[e]azulen-6-one.
What is the SMILES notation for (4S,4aR)-4a-hydroxy-1,1,4,7-tetramethyl-1a,2,3,4,5,7b-hexahydrocyclopropa[e]azulen-6-one?
The canonical SMILES for (4S,4aR)-4a-hydroxy-1,1,4,7-tetramethyl-1a,2,3,4,5,7b-hexahydrocyclopropa[e]azulen-6-one is CC1=C2C3C(CC[C@H](C)[C@]2(O)CC1=O)C3(C)C.
What is the InChIKey of (4S,4aR)-4a-hydroxy-1,1,4,7-tetramethyl-1a,2,3,4,5,7b-hexahydrocyclopropa[e]azulen-6-one?
The InChIKey is ZBZKCPGSZOLGGP-QAJPGIAFSA-N. The full InChI is InChI=1S/C15H22O2/c1-8-5-6-10-13(14(10,3)4)12-9(2)11(16)7-15(8,12)17/h8,10,13,17H,5-7H2,1-4H3/t8-,10?,13?,15+/m0/s1.
What are the key properties of (4S,4aR)-4a-hydroxy-1,1,4,7-tetramethyl-1a,2,3,4,5,7b-hexahydrocyclopropa[e]azulen-6-one?
(4S,4aR)-4a-hydroxy-1,1,4,7-tetramethyl-1a,2,3,4,5,7b-hexahydrocyclopropa[e]azulen-6-one has a molecular weight of 234.34 g/mol, XLogP of 2.71, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR)-4a-hydroxy-1,1,4,7-tetramethyl-1a,2,3,4,5,7b-hexahydrocyclopropa[e]azulen-6-one is sourced from PubChem (CID 5273907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).