(1R,3S)-1,3-dihydroxy-1,4-dimethyl-7-propan-2-yl-2,3-dihydroazulen-5-one

C15H20O3 — CID 164622181

IUPAC(1R,3S)-1,3-dihydroxy-1,4-dimethyl-7-propan-2-yl-2,3-dihydroazulen-5-one
SMILESCc1c2c(cc(C(C)C)cc1=O)[C@](C)(O)C[C@@H]2O
InChIInChI=1S/C15H20O3/c1-8(2)10-5-11-14(9(3)12(16)6-10)13(17)7-15(11,4)18/h5-6,8,13,17-18H,7H2,1-4H3/t13-,15+/m0/s1
InChIKeyCYRPDEQMZJXWCF-DZGCQCFKSA-N
MW248.32 g/mol
LogP2.12
Rot. Bonds1

About (1R,3S)-1,3-dihydroxy-1,4-dimethyl-7-propan-2-yl-2,3-dihydroazulen-5-one

(1R,3S)-1,3-dihydroxy-1,4-dimethyl-7-propan-2-yl-2,3-dihydroazulen-5-one (PubChem CID 164622181) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (1R,3S)-1,3-dihydroxy-1,4-dimethyl-7-propan-2-yl-2,3-dihydroazulen-5-one.

Molecular Properties

Compound Name(1R,3S)-1,3-dihydroxy-1,4-dimethyl-7-propan-2-yl-2,3-dihydroazulen-5-one
PubChem CID164622181
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(1R,3S)-1,3-dihydroxy-1,4-dimethyl-7-propan-2-yl-2,3-dihydroazulen-5-one
SMILESCc1c2c(cc(C(C)C)cc1=O)[C@](C)(O)C[C@@H]2O
InChIInChI=1S/C15H20O3/c1-8(2)10-5-11-14(9(3)12(16)6-10)13(17)7-15(11,4)18/h5-6,8,13,17-18H,7H2,1-4H3/t13-,15+/m0/s1
InChIKeyCYRPDEQMZJXWCF-DZGCQCFKSA-N
XLogP2.12
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,3R)-3-hydroxy-4-(hydroxymethyl)-1-methyl-7-propan-2-yl-2,3-dihydro-1H-azulen-5-one
CID 164614613
(1S,3S)-3-hydroxy-4-(hydroxymethyl)-1-methyl-7-propan-2-yl-2,3-dihydro-1H-azulen-5-one
CID 164610014
(1S)-1-hydroxy-1,4-dimethyl-7-propan-2-yl-2,3-dihydroazulen-5-one
CID 164611810
(1R)-1-hydroxy-4-(hydroxymethyl)-1-methyl-7-propan-2-yl-2,3-dihydroazulen-5-one
CID 164615942
(1S,3R)-3-hydroxy-1,4-dimethyl-7-propan-2-yl-2,3-dihydro-1H-azulen-5-one
CID 164616972
(1S,3S)-3-hydroxy-1,4-dimethyl-7-propan-2-yl-2,3-dihydro-1H-azulen-5-one
CID 164617530
(1S,3S)-3-hydroxy-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-2,3-dihydro-1H-azulen-5-one
CID 164619772

Frequently Asked Questions

What is the IUPAC name of (1R,3S)-1,3-dihydroxy-1,4-dimethyl-7-propan-2-yl-2,3-dihydroazulen-5-one?
The IUPAC name of (1R,3S)-1,3-dihydroxy-1,4-dimethyl-7-propan-2-yl-2,3-dihydroazulen-5-one (CID 164622181) is (1R,3S)-1,3-dihydroxy-1,4-dimethyl-7-propan-2-yl-2,3-dihydroazulen-5-one.
What is the SMILES notation for (1R,3S)-1,3-dihydroxy-1,4-dimethyl-7-propan-2-yl-2,3-dihydroazulen-5-one?
The canonical SMILES for (1R,3S)-1,3-dihydroxy-1,4-dimethyl-7-propan-2-yl-2,3-dihydroazulen-5-one is Cc1c2c(cc(C(C)C)cc1=O)[C@](C)(O)C[C@@H]2O.
What is the InChIKey of (1R,3S)-1,3-dihydroxy-1,4-dimethyl-7-propan-2-yl-2,3-dihydroazulen-5-one?
The InChIKey is CYRPDEQMZJXWCF-DZGCQCFKSA-N. The full InChI is InChI=1S/C15H20O3/c1-8(2)10-5-11-14(9(3)12(16)6-10)13(17)7-15(11,4)18/h5-6,8,13,17-18H,7H2,1-4H3/t13-,15+/m0/s1.
What are the key properties of (1R,3S)-1,3-dihydroxy-1,4-dimethyl-7-propan-2-yl-2,3-dihydroazulen-5-one?
(1R,3S)-1,3-dihydroxy-1,4-dimethyl-7-propan-2-yl-2,3-dihydroazulen-5-one has a molecular weight of 248.32 g/mol, XLogP of 2.12, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-1,3-dihydroxy-1,4-dimethyl-7-propan-2-yl-2,3-dihydroazulen-5-one is sourced from PubChem (CID 164622181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).