(1aS,2R,4S,7R,7aS,7bR)-2-hydroxy-1,1,4,7-tetramethyl-2,3,4,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-6-one

C15H22O2 — CID 156581336

IUPAC(1aS,2R,4S,7R,7aS,7bR)-2-hydroxy-1,1,4,7-tetramethyl-2,3,4,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-6-one
SMILESC[C@H]1C[C@@H](O)[C@H]2[C@@H]([C@@H]3C1=CC(=O)[C@@H]3C)C2(C)C
InChIInChI=1S/C15H22O2/c1-7-5-11(17)13-14(15(13,3)4)12-8(2)10(16)6-9(7)12/h6-8,11-14,17H,5H2,1-4H3/t7-,8-,11+,12-,13-,14+/m0/s1
InChIKeyQSFFRZSIPNECKW-HOIOMSMXSA-N
MW234.34 g/mol
LogP2.42
Rot. Bonds

About (1aS,2R,4S,7R,7aS,7bR)-2-hydroxy-1,1,4,7-tetramethyl-2,3,4,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-6-one

(1aS,2R,4S,7R,7aS,7bR)-2-hydroxy-1,1,4,7-tetramethyl-2,3,4,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-6-one (PubChem CID 156581336) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (1aS,2R,4S,7R,7aS,7bR)-2-hydroxy-1,1,4,7-tetramethyl-2,3,4,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-6-one.

Molecular Properties

Compound Name(1aS,2R,4S,7R,7aS,7bR)-2-hydroxy-1,1,4,7-tetramethyl-2,3,4,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-6-one
PubChem CID156581336
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(1aS,2R,4S,7R,7aS,7bR)-2-hydroxy-1,1,4,7-tetramethyl-2,3,4,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-6-one
SMILESC[C@H]1C[C@@H](O)[C@H]2[C@@H]([C@@H]3C1=CC(=O)[C@@H]3C)C2(C)C
InChIInChI=1S/C15H22O2/c1-7-5-11(17)13-14(15(13,3)4)12-8(2)10(16)6-9(7)12/h6-8,11-14,17H,5H2,1-4H3/t7-,8-,11+,12-,13-,14+/m0/s1
InChIKeyQSFFRZSIPNECKW-HOIOMSMXSA-N
XLogP2.42
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 ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1aS,2R,4S,7R,7aS,7bR)-2-hydroxy-1,1,4,7-tetramethyl-2,3,4,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1aS,2R,4S,7R,7aS,7bR)-2-hydroxy-1,1,4,7-tetramethyl-2,3,4,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-6-one?
The IUPAC name of (1aS,2R,4S,7R,7aS,7bR)-2-hydroxy-1,1,4,7-tetramethyl-2,3,4,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-6-one (CID 156581336) is (1aS,2R,4S,7R,7aS,7bR)-2-hydroxy-1,1,4,7-tetramethyl-2,3,4,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-6-one.
What is the SMILES notation for (1aS,2R,4S,7R,7aS,7bR)-2-hydroxy-1,1,4,7-tetramethyl-2,3,4,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-6-one?
The canonical SMILES for (1aS,2R,4S,7R,7aS,7bR)-2-hydroxy-1,1,4,7-tetramethyl-2,3,4,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-6-one is C[C@H]1C[C@@H](O)[C@H]2[C@@H]([C@@H]3C1=CC(=O)[C@@H]3C)C2(C)C.
What is the InChIKey of (1aS,2R,4S,7R,7aS,7bR)-2-hydroxy-1,1,4,7-tetramethyl-2,3,4,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-6-one?
The InChIKey is QSFFRZSIPNECKW-HOIOMSMXSA-N. The full InChI is InChI=1S/C15H22O2/c1-7-5-11(17)13-14(15(13,3)4)12-8(2)10(16)6-9(7)12/h6-8,11-14,17H,5H2,1-4H3/t7-,8-,11+,12-,13-,14+/m0/s1.
What are the key properties of (1aS,2R,4S,7R,7aS,7bR)-2-hydroxy-1,1,4,7-tetramethyl-2,3,4,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-6-one?
(1aS,2R,4S,7R,7aS,7bR)-2-hydroxy-1,1,4,7-tetramethyl-2,3,4,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-6-one has a molecular weight of 234.34 g/mol, XLogP of 2.42, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,2R,4S,7R,7aS,7bR)-2-hydroxy-1,1,4,7-tetramethyl-2,3,4,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-6-one is sourced from PubChem (CID 156581336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).