4-[(1S,1aR,2aR,5S,5aS,7aR)-2a,7a-dimethyl-5-prop-1-en-2-yl-1a,2,3,4,5,5a,6,7-octahydro-1H-cyclopropa[f]azulen-1-yl]butan-2-one

C20H32O — CID 53359311

IUPAC4-[(1S,1aR,2aR,5S,5aS,7aR)-2a,7a-dimethyl-5-prop-1-en-2-yl-1a,2,3,4,5,5a,6,7-octahydro-1H-cyclopropa[f]azulen-1-yl]butan-2-one
SMILESC=C(C)[C@H]1CC[C@]2(C)C[C@@H]3[C@H](CCC(C)=O)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C20H32O/c1-13(2)15-8-10-19(4)12-18-17(7-6-14(3)21)20(18,5)11-9-16(15)19/h15-18H,1,6-12H2,2-5H3/t15-,16+,17+,18-,19-,20-/m1/s1
InChIKeyIYGSYYKRAFVBEL-UEDNIHKISA-N
MW288.48 g/mol
LogP5.40
Rot. Bonds4

About 4-[(1S,1aR,2aR,5S,5aS,7aR)-2a,7a-dimethyl-5-prop-1-en-2-yl-1a,2,3,4,5,5a,6,7-octahydro-1H-cyclopropa[f]azulen-1-yl]butan-2-one

4-[(1S,1aR,2aR,5S,5aS,7aR)-2a,7a-dimethyl-5-prop-1-en-2-yl-1a,2,3,4,5,5a,6,7-octahydro-1H-cyclopropa[f]azulen-1-yl]butan-2-one (PubChem CID 53359311) has the molecular formula C20H32O and a molecular weight of 288.48 g/mol. Its IUPAC name is 4-[(1S,1aR,2aR,5S,5aS,7aR)-2a,7a-dimethyl-5-prop-1-en-2-yl-1a,2,3,4,5,5a,6,7-octahydro-1H-cyclopropa[f]azulen-1-yl]butan-2-one.

Molecular Properties

Compound Name4-[(1S,1aR,2aR,5S,5aS,7aR)-2a,7a-dimethyl-5-prop-1-en-2-yl-1a,2,3,4,5,5a,6,7-octahydro-1H-cyclopropa[f]azulen-1-yl]butan-2-one
PubChem CID53359311
Molecular FormulaC20H32O
Molecular Weight288.48 g/mol
Exact Mass288.25
IUPAC Name4-[(1S,1aR,2aR,5S,5aS,7aR)-2a,7a-dimethyl-5-prop-1-en-2-yl-1a,2,3,4,5,5a,6,7-octahydro-1H-cyclopropa[f]azulen-1-yl]butan-2-one
SMILESC=C(C)[C@H]1CC[C@]2(C)C[C@@H]3[C@H](CCC(C)=O)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C20H32O/c1-13(2)15-8-10-19(4)12-18-17(7-6-14(3)21)20(18,5)11-9-16(15)19/h15-18H,1,6-12H2,2-5H3/t15-,16+,17+,18-,19-,20-/m1/s1
InChIKeyIYGSYYKRAFVBEL-UEDNIHKISA-N
XLogP5.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.48
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 4-[(1S,1aR,2aR,5S,5aS,7aR)-2a,7a-dimethyl-5-prop-1-en-2-yl-1a,2,3,4,5,5a,6,7-octahydro-1H-cyclopropa[f]azulen-1-yl]butan-2-one?
The IUPAC name of 4-[(1S,1aR,2aR,5S,5aS,7aR)-2a,7a-dimethyl-5-prop-1-en-2-yl-1a,2,3,4,5,5a,6,7-octahydro-1H-cyclopropa[f]azulen-1-yl]butan-2-one (CID 53359311) is 4-[(1S,1aR,2aR,5S,5aS,7aR)-2a,7a-dimethyl-5-prop-1-en-2-yl-1a,2,3,4,5,5a,6,7-octahydro-1H-cyclopropa[f]azulen-1-yl]butan-2-one.
What is the SMILES notation for 4-[(1S,1aR,2aR,5S,5aS,7aR)-2a,7a-dimethyl-5-prop-1-en-2-yl-1a,2,3,4,5,5a,6,7-octahydro-1H-cyclopropa[f]azulen-1-yl]butan-2-one?
The canonical SMILES for 4-[(1S,1aR,2aR,5S,5aS,7aR)-2a,7a-dimethyl-5-prop-1-en-2-yl-1a,2,3,4,5,5a,6,7-octahydro-1H-cyclopropa[f]azulen-1-yl]butan-2-one is C=C(C)[C@H]1CC[C@]2(C)C[C@@H]3[C@H](CCC(C)=O)[C@@]3(C)CC[C@@H]12.
What is the InChIKey of 4-[(1S,1aR,2aR,5S,5aS,7aR)-2a,7a-dimethyl-5-prop-1-en-2-yl-1a,2,3,4,5,5a,6,7-octahydro-1H-cyclopropa[f]azulen-1-yl]butan-2-one?
The InChIKey is IYGSYYKRAFVBEL-UEDNIHKISA-N. The full InChI is InChI=1S/C20H32O/c1-13(2)15-8-10-19(4)12-18-17(7-6-14(3)21)20(18,5)11-9-16(15)19/h15-18H,1,6-12H2,2-5H3/t15-,16+,17+,18-,19-,20-/m1/s1.
What are the key properties of 4-[(1S,1aR,2aR,5S,5aS,7aR)-2a,7a-dimethyl-5-prop-1-en-2-yl-1a,2,3,4,5,5a,6,7-octahydro-1H-cyclopropa[f]azulen-1-yl]butan-2-one?
4-[(1S,1aR,2aR,5S,5aS,7aR)-2a,7a-dimethyl-5-prop-1-en-2-yl-1a,2,3,4,5,5a,6,7-octahydro-1H-cyclopropa[f]azulen-1-yl]butan-2-one has a molecular weight of 288.48 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,1aR,2aR,5S,5aS,7aR)-2a,7a-dimethyl-5-prop-1-en-2-yl-1a,2,3,4,5,5a,6,7-octahydro-1H-cyclopropa[f]azulen-1-yl]butan-2-one is sourced from PubChem (CID 53359311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).