(1R,3aR,6S,8aS)-6,8a-dihydroxy-3a,6-dimethyl-1-propan-2-yl-1,2,3,4,7,8-hexahydroazulen-5-one

C15H26O3 — CID 14239546

IUPAC(1R,3aR,6S,8aS)-6,8a-dihydroxy-3a,6-dimethyl-1-propan-2-yl-1,2,3,4,7,8-hexahydroazulen-5-one
SMILESCC(C)[C@H]1CC[C@]2(C)CC(=O)[C@@](C)(O)CC[C@]12O
InChIInChI=1S/C15H26O3/c1-10(2)11-5-6-13(3)9-12(16)14(4,17)7-8-15(11,13)18/h10-11,17-18H,5-9H2,1-4H3/t11-,13-,14+,15+/m1/s1
InChIKeyDJCIMLRKXWDVEU-RZFFKMDDSA-N
MW254.37 g/mol
LogP2.29
Rot. Bonds1

About (1R,3aR,6S,8aS)-6,8a-dihydroxy-3a,6-dimethyl-1-propan-2-yl-1,2,3,4,7,8-hexahydroazulen-5-one

(1R,3aR,6S,8aS)-6,8a-dihydroxy-3a,6-dimethyl-1-propan-2-yl-1,2,3,4,7,8-hexahydroazulen-5-one (PubChem CID 14239546) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (1R,3aR,6S,8aS)-6,8a-dihydroxy-3a,6-dimethyl-1-propan-2-yl-1,2,3,4,7,8-hexahydroazulen-5-one.

Molecular Properties

Compound Name(1R,3aR,6S,8aS)-6,8a-dihydroxy-3a,6-dimethyl-1-propan-2-yl-1,2,3,4,7,8-hexahydroazulen-5-one
PubChem CID14239546
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(1R,3aR,6S,8aS)-6,8a-dihydroxy-3a,6-dimethyl-1-propan-2-yl-1,2,3,4,7,8-hexahydroazulen-5-one
SMILESCC(C)[C@H]1CC[C@]2(C)CC(=O)[C@@](C)(O)CC[C@]12O
InChIInChI=1S/C15H26O3/c1-10(2)11-5-6-13(3)9-12(16)14(4,17)7-8-15(11,13)18/h10-11,17-18H,5-9H2,1-4H3/t11-,13-,14+,15+/m1/s1
InChIKeyDJCIMLRKXWDVEU-RZFFKMDDSA-N
XLogP2.29
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,3aR,6S,8aS)-6,8a-dihydroxy-3a,6-dimethyl-1-propan-2-yl-1,2,3,4,7,8-hexahydroazulen-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,6S,8aS)-6,8a-dihydroxy-3a,6-dimethyl-1-propan-2-yl-1,2,3,4,7,8-hexahydroazulen-5-one?
The IUPAC name of (1R,3aR,6S,8aS)-6,8a-dihydroxy-3a,6-dimethyl-1-propan-2-yl-1,2,3,4,7,8-hexahydroazulen-5-one (CID 14239546) is (1R,3aR,6S,8aS)-6,8a-dihydroxy-3a,6-dimethyl-1-propan-2-yl-1,2,3,4,7,8-hexahydroazulen-5-one.
What is the SMILES notation for (1R,3aR,6S,8aS)-6,8a-dihydroxy-3a,6-dimethyl-1-propan-2-yl-1,2,3,4,7,8-hexahydroazulen-5-one?
The canonical SMILES for (1R,3aR,6S,8aS)-6,8a-dihydroxy-3a,6-dimethyl-1-propan-2-yl-1,2,3,4,7,8-hexahydroazulen-5-one is CC(C)[C@H]1CC[C@]2(C)CC(=O)[C@@](C)(O)CC[C@]12O.
What is the InChIKey of (1R,3aR,6S,8aS)-6,8a-dihydroxy-3a,6-dimethyl-1-propan-2-yl-1,2,3,4,7,8-hexahydroazulen-5-one?
The InChIKey is DJCIMLRKXWDVEU-RZFFKMDDSA-N. The full InChI is InChI=1S/C15H26O3/c1-10(2)11-5-6-13(3)9-12(16)14(4,17)7-8-15(11,13)18/h10-11,17-18H,5-9H2,1-4H3/t11-,13-,14+,15+/m1/s1.
What are the key properties of (1R,3aR,6S,8aS)-6,8a-dihydroxy-3a,6-dimethyl-1-propan-2-yl-1,2,3,4,7,8-hexahydroazulen-5-one?
(1R,3aR,6S,8aS)-6,8a-dihydroxy-3a,6-dimethyl-1-propan-2-yl-1,2,3,4,7,8-hexahydroazulen-5-one has a molecular weight of 254.37 g/mol, XLogP of 2.29, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,6S,8aS)-6,8a-dihydroxy-3a,6-dimethyl-1-propan-2-yl-1,2,3,4,7,8-hexahydroazulen-5-one is sourced from PubChem (CID 14239546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).