(1R,2S,2'S,4R,5R,7R)-2'-ethenyl-5,8,8-trimethyl-2-prop-2-enylspiro[bicyclo[5.1.0]octane-4,1'-cyclopentane]-3-one

C20H30O — CID 11173704

IUPAC(1R,2S,2'S,4R,5R,7R)-2'-ethenyl-5,8,8-trimethyl-2-prop-2-enylspiro[bicyclo[5.1.0]octane-4,1'-cyclopentane]-3-one
SMILESC=CC[C@@H]1C(=O)[C@]2(CCC[C@H]2C=C)[C@H](C)C[C@@H]2[C@H]1C2(C)C
InChIInChI=1S/C20H30O/c1-6-9-15-17-16(19(17,4)5)12-13(3)20(18(15)21)11-8-10-14(20)7-2/h6-7,13-17H,1-2,8-12H2,3-5H3/t13-,14-,15+,16-,17+,20-/m1/s1
InChIKeyZWXZGEKEBBQPER-DRVJKLOYSA-N
MW286.46 g/mol
LogP5.03
Rot. Bonds3

About (1R,2S,2'S,4R,5R,7R)-2'-ethenyl-5,8,8-trimethyl-2-prop-2-enylspiro[bicyclo[5.1.0]octane-4,1'-cyclopentane]-3-one

(1R,2S,2'S,4R,5R,7R)-2'-ethenyl-5,8,8-trimethyl-2-prop-2-enylspiro[bicyclo[5.1.0]octane-4,1'-cyclopentane]-3-one (PubChem CID 11173704) has the molecular formula C20H30O and a molecular weight of 286.46 g/mol. Its IUPAC name is (1R,2S,2'S,4R,5R,7R)-2'-ethenyl-5,8,8-trimethyl-2-prop-2-enylspiro[bicyclo[5.1.0]octane-4,1'-cyclopentane]-3-one.

Molecular Properties

Compound Name(1R,2S,2'S,4R,5R,7R)-2'-ethenyl-5,8,8-trimethyl-2-prop-2-enylspiro[bicyclo[5.1.0]octane-4,1'-cyclopentane]-3-one
PubChem CID11173704
Molecular FormulaC20H30O
Molecular Weight286.46 g/mol
Exact Mass286.23
IUPAC Name(1R,2S,2'S,4R,5R,7R)-2'-ethenyl-5,8,8-trimethyl-2-prop-2-enylspiro[bicyclo[5.1.0]octane-4,1'-cyclopentane]-3-one
SMILESC=CC[C@@H]1C(=O)[C@]2(CCC[C@H]2C=C)[C@H](C)C[C@@H]2[C@H]1C2(C)C
InChIInChI=1S/C20H30O/c1-6-9-15-17-16(19(17,4)5)12-13(3)20(18(15)21)11-8-10-14(20)7-2/h6-7,13-17H,1-2,8-12H2,3-5H3/t13-,14-,15+,16-,17+,20-/m1/s1
InChIKeyZWXZGEKEBBQPER-DRVJKLOYSA-N
XLogP5.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.46
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R,2S,2'S,4R,5R,7R)-2'-ethenyl-5,8,8-trimethyl-2-prop-2-enylspiro[bicyclo[5.1.0]octane-4,1'-cyclopentane]-3-one with MolForge

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Related Compounds

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2-ethenyl-2,6-dimethylcyclohexan-1-one
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trans-(1R,2S)-2-ethenyl-1-methylcyclopentane-1-carbonyl chloride
CID 131853161
1,3-bis(prop-2-enyl)bicyclo[2.2.1]heptan-2-one
CID 123772845
trans-(3R,5R)-3,5-bis(ethenyl)-4,4-dimethylcyclohexan-1-one
CID 11513853
(3R,4S)-3-methyl-4-prop-2-enylazetidin-2-one
CID 55303809
(4aR,5R,6R,8aR)-6-hydroxy-8a-methyl-5-prop-2-enyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
CID 135131709
(4aR,5R,6S,8aR)-6-hydroxy-8a-methyl-5-prop-2-enyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
CID 135131708
trans-(2R,6S)-2-ethenyl-2-hydroxy-6-prop-2-enylcyclohexan-1-one
CID 102373492
(1R,5S)-6,6-dimethyl-3-prop-2-enylbicyclo[3.1.1]heptan-2-one
CID 14396080
1,2-dimethyl-1-prop-2-enylcyclopentane
CID 148975719
(2-ethenyl-1-methylcyclobutyl)silane
CID 173136645

Frequently Asked Questions

What is the IUPAC name of (1R,2S,2'S,4R,5R,7R)-2'-ethenyl-5,8,8-trimethyl-2-prop-2-enylspiro[bicyclo[5.1.0]octane-4,1'-cyclopentane]-3-one?
The IUPAC name of (1R,2S,2'S,4R,5R,7R)-2'-ethenyl-5,8,8-trimethyl-2-prop-2-enylspiro[bicyclo[5.1.0]octane-4,1'-cyclopentane]-3-one (CID 11173704) is (1R,2S,2'S,4R,5R,7R)-2'-ethenyl-5,8,8-trimethyl-2-prop-2-enylspiro[bicyclo[5.1.0]octane-4,1'-cyclopentane]-3-one.
What is the SMILES notation for (1R,2S,2'S,4R,5R,7R)-2'-ethenyl-5,8,8-trimethyl-2-prop-2-enylspiro[bicyclo[5.1.0]octane-4,1'-cyclopentane]-3-one?
The canonical SMILES for (1R,2S,2'S,4R,5R,7R)-2'-ethenyl-5,8,8-trimethyl-2-prop-2-enylspiro[bicyclo[5.1.0]octane-4,1'-cyclopentane]-3-one is C=CC[C@@H]1C(=O)[C@]2(CCC[C@H]2C=C)[C@H](C)C[C@@H]2[C@H]1C2(C)C.
What is the InChIKey of (1R,2S,2'S,4R,5R,7R)-2'-ethenyl-5,8,8-trimethyl-2-prop-2-enylspiro[bicyclo[5.1.0]octane-4,1'-cyclopentane]-3-one?
The InChIKey is ZWXZGEKEBBQPER-DRVJKLOYSA-N. The full InChI is InChI=1S/C20H30O/c1-6-9-15-17-16(19(17,4)5)12-13(3)20(18(15)21)11-8-10-14(20)7-2/h6-7,13-17H,1-2,8-12H2,3-5H3/t13-,14-,15+,16-,17+,20-/m1/s1.
What are the key properties of (1R,2S,2'S,4R,5R,7R)-2'-ethenyl-5,8,8-trimethyl-2-prop-2-enylspiro[bicyclo[5.1.0]octane-4,1'-cyclopentane]-3-one?
(1R,2S,2'S,4R,5R,7R)-2'-ethenyl-5,8,8-trimethyl-2-prop-2-enylspiro[bicyclo[5.1.0]octane-4,1'-cyclopentane]-3-one has a molecular weight of 286.46 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,2'S,4R,5R,7R)-2'-ethenyl-5,8,8-trimethyl-2-prop-2-enylspiro[bicyclo[5.1.0]octane-4,1'-cyclopentane]-3-one is sourced from PubChem (CID 11173704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).