(1S,3S)-3-hydroxy-4-(hydroxymethyl)-1-methyl-7-propan-2-yl-2,3-dihydro-1H-azulen-5-one

C15H20O3 — CID 164610014

IUPAC(1S,3S)-3-hydroxy-4-(hydroxymethyl)-1-methyl-7-propan-2-yl-2,3-dihydro-1H-azulen-5-one
SMILESCC(C)c1cc2c(c(CO)c(=O)c1)[C@@H](O)C[C@@H]2C
InChIInChI=1S/C15H20O3/c1-8(2)10-5-11-9(3)4-14(18)15(11)12(7-16)13(17)6-10/h5-6,8-9,14,16,18H,4,7H2,1-3H3/t9-,14-/m0/s1
InChIKeyCARJYFYEXCDIMP-XPTSAGLGSA-N
MW248.32 g/mol
LogP2.20
Rot. Bonds2

About (1S,3S)-3-hydroxy-4-(hydroxymethyl)-1-methyl-7-propan-2-yl-2,3-dihydro-1H-azulen-5-one

(1S,3S)-3-hydroxy-4-(hydroxymethyl)-1-methyl-7-propan-2-yl-2,3-dihydro-1H-azulen-5-one (PubChem CID 164610014) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (1S,3S)-3-hydroxy-4-(hydroxymethyl)-1-methyl-7-propan-2-yl-2,3-dihydro-1H-azulen-5-one.

Molecular Properties

Compound Name(1S,3S)-3-hydroxy-4-(hydroxymethyl)-1-methyl-7-propan-2-yl-2,3-dihydro-1H-azulen-5-one
PubChem CID164610014
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(1S,3S)-3-hydroxy-4-(hydroxymethyl)-1-methyl-7-propan-2-yl-2,3-dihydro-1H-azulen-5-one
SMILESCC(C)c1cc2c(c(CO)c(=O)c1)[C@@H](O)C[C@@H]2C
InChIInChI=1S/C15H20O3/c1-8(2)10-5-11-9(3)4-14(18)15(11)12(7-16)13(17)6-10/h5-6,8-9,14,16,18H,4,7H2,1-3H3/t9-,14-/m0/s1
InChIKeyCARJYFYEXCDIMP-XPTSAGLGSA-N
XLogP2.20
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,3S)-3-hydroxy-4-(hydroxymethyl)-1-methyl-7-propan-2-yl-2,3-dihydro-1H-azulen-5-one?
The IUPAC name of (1S,3S)-3-hydroxy-4-(hydroxymethyl)-1-methyl-7-propan-2-yl-2,3-dihydro-1H-azulen-5-one (CID 164610014) is (1S,3S)-3-hydroxy-4-(hydroxymethyl)-1-methyl-7-propan-2-yl-2,3-dihydro-1H-azulen-5-one.
What is the SMILES notation for (1S,3S)-3-hydroxy-4-(hydroxymethyl)-1-methyl-7-propan-2-yl-2,3-dihydro-1H-azulen-5-one?
The canonical SMILES for (1S,3S)-3-hydroxy-4-(hydroxymethyl)-1-methyl-7-propan-2-yl-2,3-dihydro-1H-azulen-5-one is CC(C)c1cc2c(c(CO)c(=O)c1)[C@@H](O)C[C@@H]2C.
What is the InChIKey of (1S,3S)-3-hydroxy-4-(hydroxymethyl)-1-methyl-7-propan-2-yl-2,3-dihydro-1H-azulen-5-one?
The InChIKey is CARJYFYEXCDIMP-XPTSAGLGSA-N. The full InChI is InChI=1S/C15H20O3/c1-8(2)10-5-11-9(3)4-14(18)15(11)12(7-16)13(17)6-10/h5-6,8-9,14,16,18H,4,7H2,1-3H3/t9-,14-/m0/s1.
What are the key properties of (1S,3S)-3-hydroxy-4-(hydroxymethyl)-1-methyl-7-propan-2-yl-2,3-dihydro-1H-azulen-5-one?
(1S,3S)-3-hydroxy-4-(hydroxymethyl)-1-methyl-7-propan-2-yl-2,3-dihydro-1H-azulen-5-one has a molecular weight of 248.32 g/mol, XLogP of 2.20, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-3-hydroxy-4-(hydroxymethyl)-1-methyl-7-propan-2-yl-2,3-dihydro-1H-azulen-5-one is sourced from PubChem (CID 164610014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).