(1S,4S,5R)-4-(2-hydroxyethyl)-4-methyl-3-methylidenebicyclo[3.1.0]hexan-2-one

C10H14O2 — CID 71573633

IUPAC(1S,4S,5R)-4-(2-hydroxyethyl)-4-methyl-3-methylidenebicyclo[3.1.0]hexan-2-one
SMILESC=C1C(=O)[C@H]2C[C@H]2[C@]1(C)CCO
InChIInChI=1S/C10H14O2/c1-6-9(12)7-5-8(7)10(6,2)3-4-11/h7-8,11H,1,3-5H2,2H3/t7-,8+,10+/m0/s1
InChIKeyOHGZGVXZEJQLLZ-QXFUBDJGSA-N
MW166.22 g/mol
LogP1.15
Rot. Bonds2

About (1S,4S,5R)-4-(2-hydroxyethyl)-4-methyl-3-methylidenebicyclo[3.1.0]hexan-2-one

(1S,4S,5R)-4-(2-hydroxyethyl)-4-methyl-3-methylidenebicyclo[3.1.0]hexan-2-one (PubChem CID 71573633) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (1S,4S,5R)-4-(2-hydroxyethyl)-4-methyl-3-methylidenebicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1S,4S,5R)-4-(2-hydroxyethyl)-4-methyl-3-methylidenebicyclo[3.1.0]hexan-2-one
PubChem CID71573633
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(1S,4S,5R)-4-(2-hydroxyethyl)-4-methyl-3-methylidenebicyclo[3.1.0]hexan-2-one
SMILESC=C1C(=O)[C@H]2C[C@H]2[C@]1(C)CCO
InChIInChI=1S/C10H14O2/c1-6-9(12)7-5-8(7)10(6,2)3-4-11/h7-8,11H,1,3-5H2,2H3/t7-,8+,10+/m0/s1
InChIKeyOHGZGVXZEJQLLZ-QXFUBDJGSA-N
XLogP1.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3aS,5R,5aR,8R,8aS,9aR)-5,8-dihydroxy-5,8-dimethyl-1-methylidene-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one
CID 636769
(3aS,5R,8R,9aR)-5,8-dihydroxy-5,8-dimethyl-1-methylidene-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one
CID 22297379
(1S,7S,9S,10R,12S)-4-(hydroxymethyl)-9-methyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one
CID 118707475
(1S,4S,5R,8S)-4-(hydroxymethyl)-4,8-dimethylbicyclo[3.3.1]nonane-2,3,7-trione
CID 139726335
(3aR,4aS,5R,5aR,6aR)-5a-methyl-3-methylidene-5-(3-oxobutyl)-3a,4,4a,5,6,6a-hexahydrocyclopropa[f][1]benzofuran-2-one
CID 124708380
(3aS,4aR,5R,5aS,6aS)-5a-methyl-3-methylidene-5-(3-oxobutyl)-3a,4,4a,5,6,6a-hexahydrocyclopropa[f][1]benzofuran-2-one
CID 11776781
(2R)-2-(2-hydroxyethyl)-2-methyl-5-propan-2-ylcyclopentan-1-one
CID 71426371
trans-(2S,5S)-2-(2-hydroxyethyl)-2-methyl-5-propan-2-ylcyclopentan-1-one
CID 130909824
6-(hydroxymethyl)-5-methylbicyclo[3.1.0]hexan-2-one
CID 573500
2-[(1S,3R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]ethanol
CID 59918329
3-(2-hydroxyethyl)-3-methylpyrrolidin-2-one
CID 12682994
2-(1-methyl-2-methylidene-3-propan-2-ylcyclopentyl)ethanol
CID 14891127

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R)-4-(2-hydroxyethyl)-4-methyl-3-methylidenebicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1S,4S,5R)-4-(2-hydroxyethyl)-4-methyl-3-methylidenebicyclo[3.1.0]hexan-2-one (CID 71573633) is (1S,4S,5R)-4-(2-hydroxyethyl)-4-methyl-3-methylidenebicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1S,4S,5R)-4-(2-hydroxyethyl)-4-methyl-3-methylidenebicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1S,4S,5R)-4-(2-hydroxyethyl)-4-methyl-3-methylidenebicyclo[3.1.0]hexan-2-one is C=C1C(=O)[C@H]2C[C@H]2[C@]1(C)CCO.
What is the InChIKey of (1S,4S,5R)-4-(2-hydroxyethyl)-4-methyl-3-methylidenebicyclo[3.1.0]hexan-2-one?
The InChIKey is OHGZGVXZEJQLLZ-QXFUBDJGSA-N. The full InChI is InChI=1S/C10H14O2/c1-6-9(12)7-5-8(7)10(6,2)3-4-11/h7-8,11H,1,3-5H2,2H3/t7-,8+,10+/m0/s1.
What are the key properties of (1S,4S,5R)-4-(2-hydroxyethyl)-4-methyl-3-methylidenebicyclo[3.1.0]hexan-2-one?
(1S,4S,5R)-4-(2-hydroxyethyl)-4-methyl-3-methylidenebicyclo[3.1.0]hexan-2-one has a molecular weight of 166.22 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R)-4-(2-hydroxyethyl)-4-methyl-3-methylidenebicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 71573633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).