(1R)-1-hydroxy-4-(hydroxymethyl)-1-methyl-7-propan-2-yl-2,3-dihydroazulen-5-one

C15H20O3 — CID 164615942

IUPAC(1R)-1-hydroxy-4-(hydroxymethyl)-1-methyl-7-propan-2-yl-2,3-dihydroazulen-5-one
SMILESCC(C)c1cc2c(c(CO)c(=O)c1)CC[C@@]2(C)O
InChIInChI=1S/C15H20O3/c1-9(2)10-6-13-11(4-5-15(13,3)18)12(8-16)14(17)7-10/h6-7,9,16,18H,4-5,8H2,1-3H3/t15-/m1/s1
InChIKeyDUAWVBPABAXSQN-OAHLLOKOSA-N
MW248.32 g/mol
LogP1.82
Rot. Bonds2

About (1R)-1-hydroxy-4-(hydroxymethyl)-1-methyl-7-propan-2-yl-2,3-dihydroazulen-5-one

(1R)-1-hydroxy-4-(hydroxymethyl)-1-methyl-7-propan-2-yl-2,3-dihydroazulen-5-one (PubChem CID 164615942) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (1R)-1-hydroxy-4-(hydroxymethyl)-1-methyl-7-propan-2-yl-2,3-dihydroazulen-5-one.

Molecular Properties

Compound Name(1R)-1-hydroxy-4-(hydroxymethyl)-1-methyl-7-propan-2-yl-2,3-dihydroazulen-5-one
PubChem CID164615942
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(1R)-1-hydroxy-4-(hydroxymethyl)-1-methyl-7-propan-2-yl-2,3-dihydroazulen-5-one
SMILESCC(C)c1cc2c(c(CO)c(=O)c1)CC[C@@]2(C)O
InChIInChI=1S/C15H20O3/c1-9(2)10-6-13-11(4-5-15(13,3)18)12(8-16)14(17)7-10/h6-7,9,16,18H,4-5,8H2,1-3H3/t15-/m1/s1
InChIKeyDUAWVBPABAXSQN-OAHLLOKOSA-N
XLogP1.82
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 ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-hydroxy-4-(hydroxymethyl)-1-methyl-7-propan-2-yl-2,3-dihydroazulen-5-one?
The IUPAC name of (1R)-1-hydroxy-4-(hydroxymethyl)-1-methyl-7-propan-2-yl-2,3-dihydroazulen-5-one (CID 164615942) is (1R)-1-hydroxy-4-(hydroxymethyl)-1-methyl-7-propan-2-yl-2,3-dihydroazulen-5-one.
What is the SMILES notation for (1R)-1-hydroxy-4-(hydroxymethyl)-1-methyl-7-propan-2-yl-2,3-dihydroazulen-5-one?
The canonical SMILES for (1R)-1-hydroxy-4-(hydroxymethyl)-1-methyl-7-propan-2-yl-2,3-dihydroazulen-5-one is CC(C)c1cc2c(c(CO)c(=O)c1)CC[C@@]2(C)O.
What is the InChIKey of (1R)-1-hydroxy-4-(hydroxymethyl)-1-methyl-7-propan-2-yl-2,3-dihydroazulen-5-one?
The InChIKey is DUAWVBPABAXSQN-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H20O3/c1-9(2)10-6-13-11(4-5-15(13,3)18)12(8-16)14(17)7-10/h6-7,9,16,18H,4-5,8H2,1-3H3/t15-/m1/s1.
What are the key properties of (1R)-1-hydroxy-4-(hydroxymethyl)-1-methyl-7-propan-2-yl-2,3-dihydroazulen-5-one?
(1R)-1-hydroxy-4-(hydroxymethyl)-1-methyl-7-propan-2-yl-2,3-dihydroazulen-5-one has a molecular weight of 248.32 g/mol, XLogP of 1.82, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-hydroxy-4-(hydroxymethyl)-1-methyl-7-propan-2-yl-2,3-dihydroazulen-5-one is sourced from PubChem (CID 164615942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).