(1R,2S,4S,5S)-1,4-dihydroxy-4-methyl-6-methylidene-2-(2-methylprop-1-enyl)bicyclo[3.3.1]nonan-3-one

C15H22O3 — CID 155526379

IUPAC(1R,2S,4S,5S)-1,4-dihydroxy-4-methyl-6-methylidene-2-(2-methylprop-1-enyl)bicyclo[3.3.1]nonan-3-one
SMILESC=C1CC[C@@]2(O)C[C@@H]1[C@](C)(O)C(=O)[C@H]2C=C(C)C
InChIInChI=1S/C15H22O3/c1-9(2)7-11-13(16)14(4,17)12-8-15(11,18)6-5-10(12)3/h7,11-12,17-18H,3,5-6,8H2,1-2,4H3/t11-,12+,14+,15-/m1/s1
InChIKeyWDQWJAUHOXOJKS-PAPYEOQZSA-N
MW250.34 g/mol
LogP1.99
Rot. Bonds1

About (1R,2S,4S,5S)-1,4-dihydroxy-4-methyl-6-methylidene-2-(2-methylprop-1-enyl)bicyclo[3.3.1]nonan-3-one

(1R,2S,4S,5S)-1,4-dihydroxy-4-methyl-6-methylidene-2-(2-methylprop-1-enyl)bicyclo[3.3.1]nonan-3-one (PubChem CID 155526379) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (1R,2S,4S,5S)-1,4-dihydroxy-4-methyl-6-methylidene-2-(2-methylprop-1-enyl)bicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name(1R,2S,4S,5S)-1,4-dihydroxy-4-methyl-6-methylidene-2-(2-methylprop-1-enyl)bicyclo[3.3.1]nonan-3-one
PubChem CID155526379
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(1R,2S,4S,5S)-1,4-dihydroxy-4-methyl-6-methylidene-2-(2-methylprop-1-enyl)bicyclo[3.3.1]nonan-3-one
SMILESC=C1CC[C@@]2(O)C[C@@H]1[C@](C)(O)C(=O)[C@H]2C=C(C)C
InChIInChI=1S/C15H22O3/c1-9(2)7-11-13(16)14(4,17)12-8-15(11,18)6-5-10(12)3/h7,11-12,17-18H,3,5-6,8H2,1-2,4H3/t11-,12+,14+,15-/m1/s1
InChIKeyWDQWJAUHOXOJKS-PAPYEOQZSA-N
XLogP1.99
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,5S)-1,4-dihydroxy-4-methyl-6-methylidene-2-(2-methylprop-1-enyl)bicyclo[3.3.1]nonan-3-one?
The IUPAC name of (1R,2S,4S,5S)-1,4-dihydroxy-4-methyl-6-methylidene-2-(2-methylprop-1-enyl)bicyclo[3.3.1]nonan-3-one (CID 155526379) is (1R,2S,4S,5S)-1,4-dihydroxy-4-methyl-6-methylidene-2-(2-methylprop-1-enyl)bicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for (1R,2S,4S,5S)-1,4-dihydroxy-4-methyl-6-methylidene-2-(2-methylprop-1-enyl)bicyclo[3.3.1]nonan-3-one?
The canonical SMILES for (1R,2S,4S,5S)-1,4-dihydroxy-4-methyl-6-methylidene-2-(2-methylprop-1-enyl)bicyclo[3.3.1]nonan-3-one is C=C1CC[C@@]2(O)C[C@@H]1[C@](C)(O)C(=O)[C@H]2C=C(C)C.
What is the InChIKey of (1R,2S,4S,5S)-1,4-dihydroxy-4-methyl-6-methylidene-2-(2-methylprop-1-enyl)bicyclo[3.3.1]nonan-3-one?
The InChIKey is WDQWJAUHOXOJKS-PAPYEOQZSA-N. The full InChI is InChI=1S/C15H22O3/c1-9(2)7-11-13(16)14(4,17)12-8-15(11,18)6-5-10(12)3/h7,11-12,17-18H,3,5-6,8H2,1-2,4H3/t11-,12+,14+,15-/m1/s1.
What are the key properties of (1R,2S,4S,5S)-1,4-dihydroxy-4-methyl-6-methylidene-2-(2-methylprop-1-enyl)bicyclo[3.3.1]nonan-3-one?
(1R,2S,4S,5S)-1,4-dihydroxy-4-methyl-6-methylidene-2-(2-methylprop-1-enyl)bicyclo[3.3.1]nonan-3-one has a molecular weight of 250.34 g/mol, XLogP of 1.99, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,5S)-1,4-dihydroxy-4-methyl-6-methylidene-2-(2-methylprop-1-enyl)bicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 155526379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).