(1R,3E,4R,6S)-3-(hydroxymethylidene)-4,7,7-trimethylbicyclo[4.1.0]heptan-2-one

C11H16O2 — CID 10976087

IUPAC(1R,3E,4R,6S)-3-(hydroxymethylidene)-4,7,7-trimethylbicyclo[4.1.0]heptan-2-one
SMILESC[C@@H]1C[C@H]2[C@@H](C(=O)/C1=C/O)C2(C)C
InChIInChI=1S/C11H16O2/c1-6-4-8-9(11(8,2)3)10(13)7(6)5-12/h5-6,8-9,12H,4H2,1-3H3/b7-5+/t6-,8+,9+/m1/s1
InChIKeyOUZGCVWZIZXPES-PLUJABCSSA-N
MW180.25 g/mol
LogP2.31
Rot. Bonds

About (1R,3E,4R,6S)-3-(hydroxymethylidene)-4,7,7-trimethylbicyclo[4.1.0]heptan-2-one

(1R,3E,4R,6S)-3-(hydroxymethylidene)-4,7,7-trimethylbicyclo[4.1.0]heptan-2-one (PubChem CID 10976087) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (1R,3E,4R,6S)-3-(hydroxymethylidene)-4,7,7-trimethylbicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name(1R,3E,4R,6S)-3-(hydroxymethylidene)-4,7,7-trimethylbicyclo[4.1.0]heptan-2-one
PubChem CID10976087
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(1R,3E,4R,6S)-3-(hydroxymethylidene)-4,7,7-trimethylbicyclo[4.1.0]heptan-2-one
SMILESC[C@@H]1C[C@H]2[C@@H](C(=O)/C1=C/O)C2(C)C
InChIInChI=1S/C11H16O2/c1-6-4-8-9(11(8,2)3)10(13)7(6)5-12/h5-6,8-9,12H,4H2,1-3H3/b7-5+/t6-,8+,9+/m1/s1
InChIKeyOUZGCVWZIZXPES-PLUJABCSSA-N
XLogP2.31
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4,7,7-trimethylbicyclo[4.1.0]heptan-2-one
CID 85303553
(2Z,3R)-2-(hydroxymethylidene)-3-methyl-6-propan-2-ylcyclohexan-1-one
CID 12627275
(1R,4S,6R)-4,7,7-trimethylbicyclo[4.1.0]heptan-3-one
CID 131020797
(1S,6R)-7,7-dimethyl-3-oxabicyclo[4.1.0]heptane-4,5-dione
CID 68574258
3,8,8-trimethylbicyclo[5.1.0]octan-4-one
CID 165074631
(1S,3E,4S)-3-(hydroxymethylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 98129061
(3Z)-3-(hydroxymethylidene)bicyclo[2.2.2]octan-2-one
CID 70459195
1,1,2,3,3-pentamethyl-3a,6,7,7a-tetrahydro-2H-indene-4,5-dione
CID 70926475
6,6-dimethylbicyclo[3.1.0]hexan-2-one
CID 12740328
(1R,3R,7R,10R)-3,7,11,11-tetramethylbicyclo[8.1.0]undecane-2,6-dione
CID 7103251
(1aR,4R,5R,7R,7bS)-1,1,4,7-tetramethyl-1a,2,3,4,5,6,7,7b-octahydrocyclopropa[e]azulen-5-ol
CID 177497973
(2R,4R)-2-[(1R,2R)-1-hydroxy-2-methylpenta-3,4-dienyl]-4,7,7-trimethylbicyclo[4.1.0]heptan-3-one
CID 86344242

Frequently Asked Questions

What is the IUPAC name of (1R,3E,4R,6S)-3-(hydroxymethylidene)-4,7,7-trimethylbicyclo[4.1.0]heptan-2-one?
The IUPAC name of (1R,3E,4R,6S)-3-(hydroxymethylidene)-4,7,7-trimethylbicyclo[4.1.0]heptan-2-one (CID 10976087) is (1R,3E,4R,6S)-3-(hydroxymethylidene)-4,7,7-trimethylbicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for (1R,3E,4R,6S)-3-(hydroxymethylidene)-4,7,7-trimethylbicyclo[4.1.0]heptan-2-one?
The canonical SMILES for (1R,3E,4R,6S)-3-(hydroxymethylidene)-4,7,7-trimethylbicyclo[4.1.0]heptan-2-one is C[C@@H]1C[C@H]2[C@@H](C(=O)/C1=C/O)C2(C)C.
What is the InChIKey of (1R,3E,4R,6S)-3-(hydroxymethylidene)-4,7,7-trimethylbicyclo[4.1.0]heptan-2-one?
The InChIKey is OUZGCVWZIZXPES-PLUJABCSSA-N. The full InChI is InChI=1S/C11H16O2/c1-6-4-8-9(11(8,2)3)10(13)7(6)5-12/h5-6,8-9,12H,4H2,1-3H3/b7-5+/t6-,8+,9+/m1/s1.
What are the key properties of (1R,3E,4R,6S)-3-(hydroxymethylidene)-4,7,7-trimethylbicyclo[4.1.0]heptan-2-one?
(1R,3E,4R,6S)-3-(hydroxymethylidene)-4,7,7-trimethylbicyclo[4.1.0]heptan-2-one has a molecular weight of 180.25 g/mol, XLogP of 2.31, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3E,4R,6S)-3-(hydroxymethylidene)-4,7,7-trimethylbicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 10976087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).