(1aS,5S,6S,7bR)-5,6-dihydroxy-3,3,5,7b-tetramethyl-1a,2,4,6-tetrahydro-1H-cyclopropa[h]azulen-7-one

C15H22O3 — CID 15139400

IUPAC(1aS,5S,6S,7bR)-5,6-dihydroxy-3,3,5,7b-tetramethyl-1a,2,4,6-tetrahydro-1H-cyclopropa[h]azulen-7-one
SMILESCC1(C)CC2=C(C(=O)[C@@H](O)[C@@]2(C)O)[C@]2(C)C[C@@H]2C1
InChIInChI=1S/C15H22O3/c1-13(2)5-8-6-14(8,3)10-9(7-13)15(4,18)12(17)11(10)16/h8,12,17-18H,5-7H2,1-4H3/t8-,12+,14+,15-/m0/s1
InChIKeyKTKIBPTZPFNWGI-MKSSDUHQSA-N
MW250.34 g/mol
LogP1.82
Rot. Bonds

About (1aS,5S,6S,7bR)-5,6-dihydroxy-3,3,5,7b-tetramethyl-1a,2,4,6-tetrahydro-1H-cyclopropa[h]azulen-7-one

(1aS,5S,6S,7bR)-5,6-dihydroxy-3,3,5,7b-tetramethyl-1a,2,4,6-tetrahydro-1H-cyclopropa[h]azulen-7-one (PubChem CID 15139400) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (1aS,5S,6S,7bR)-5,6-dihydroxy-3,3,5,7b-tetramethyl-1a,2,4,6-tetrahydro-1H-cyclopropa[h]azulen-7-one.

Molecular Properties

Compound Name(1aS,5S,6S,7bR)-5,6-dihydroxy-3,3,5,7b-tetramethyl-1a,2,4,6-tetrahydro-1H-cyclopropa[h]azulen-7-one
PubChem CID15139400
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(1aS,5S,6S,7bR)-5,6-dihydroxy-3,3,5,7b-tetramethyl-1a,2,4,6-tetrahydro-1H-cyclopropa[h]azulen-7-one
SMILESCC1(C)CC2=C(C(=O)[C@@H](O)[C@@]2(C)O)[C@]2(C)C[C@@H]2C1
InChIInChI=1S/C15H22O3/c1-13(2)5-8-6-14(8,3)10-9(7-13)15(4,18)12(17)11(10)16/h8,12,17-18H,5-7H2,1-4H3/t8-,12+,14+,15-/m0/s1
InChIKeyKTKIBPTZPFNWGI-MKSSDUHQSA-N
XLogP1.82
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1aS,5S,6S,7bR)-5,6-dihydroxy-3,3,5,7b-tetramethyl-1a,2,4,6-tetrahydro-1H-cyclopropa[h]azulen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1aS,5S,6S,7bR)-5,6-dihydroxy-3,3,5,7b-tetramethyl-1a,2,4,6-tetrahydro-1H-cyclopropa[h]azulen-7-one?
The IUPAC name of (1aS,5S,6S,7bR)-5,6-dihydroxy-3,3,5,7b-tetramethyl-1a,2,4,6-tetrahydro-1H-cyclopropa[h]azulen-7-one (CID 15139400) is (1aS,5S,6S,7bR)-5,6-dihydroxy-3,3,5,7b-tetramethyl-1a,2,4,6-tetrahydro-1H-cyclopropa[h]azulen-7-one.
What is the SMILES notation for (1aS,5S,6S,7bR)-5,6-dihydroxy-3,3,5,7b-tetramethyl-1a,2,4,6-tetrahydro-1H-cyclopropa[h]azulen-7-one?
The canonical SMILES for (1aS,5S,6S,7bR)-5,6-dihydroxy-3,3,5,7b-tetramethyl-1a,2,4,6-tetrahydro-1H-cyclopropa[h]azulen-7-one is CC1(C)CC2=C(C(=O)[C@@H](O)[C@@]2(C)O)[C@]2(C)C[C@@H]2C1.
What is the InChIKey of (1aS,5S,6S,7bR)-5,6-dihydroxy-3,3,5,7b-tetramethyl-1a,2,4,6-tetrahydro-1H-cyclopropa[h]azulen-7-one?
The InChIKey is KTKIBPTZPFNWGI-MKSSDUHQSA-N. The full InChI is InChI=1S/C15H22O3/c1-13(2)5-8-6-14(8,3)10-9(7-13)15(4,18)12(17)11(10)16/h8,12,17-18H,5-7H2,1-4H3/t8-,12+,14+,15-/m0/s1.
What are the key properties of (1aS,5S,6S,7bR)-5,6-dihydroxy-3,3,5,7b-tetramethyl-1a,2,4,6-tetrahydro-1H-cyclopropa[h]azulen-7-one?
(1aS,5S,6S,7bR)-5,6-dihydroxy-3,3,5,7b-tetramethyl-1a,2,4,6-tetrahydro-1H-cyclopropa[h]azulen-7-one has a molecular weight of 250.34 g/mol, XLogP of 1.82, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,5S,6S,7bR)-5,6-dihydroxy-3,3,5,7b-tetramethyl-1a,2,4,6-tetrahydro-1H-cyclopropa[h]azulen-7-one is sourced from PubChem (CID 15139400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).