(1aS,4S,7aR,7bS)-1,1,4-trimethyl-7-methylidene-1a,2,3,4,7a,7b-hexahydrocyclopropa[e]azulen-6-one

C15H20O — CID 10560692

IUPAC(1aS,4S,7aR,7bS)-1,1,4-trimethyl-7-methylidene-1a,2,3,4,7a,7b-hexahydrocyclopropa[e]azulen-6-one
SMILESC=C1C(=O)C=C2[C@H]1[C@@H]1[C@H](CC[C@@H]2C)C1(C)C
InChIInChI=1S/C15H20O/c1-8-5-6-11-14(15(11,3)4)13-9(2)12(16)7-10(8)13/h7-8,11,13-14H,2,5-6H2,1,3-4H3/t8-,11-,13-,14-/m0/s1
InChIKeyKIXJUGBBHBKEHB-LDZXTUBUSA-N
MW216.32 g/mol
LogP3.37
Rot. Bonds

About (1aS,4S,7aR,7bS)-1,1,4-trimethyl-7-methylidene-1a,2,3,4,7a,7b-hexahydrocyclopropa[e]azulen-6-one

(1aS,4S,7aR,7bS)-1,1,4-trimethyl-7-methylidene-1a,2,3,4,7a,7b-hexahydrocyclopropa[e]azulen-6-one (PubChem CID 10560692) has the molecular formula C15H20O and a molecular weight of 216.32 g/mol. Its IUPAC name is (1aS,4S,7aR,7bS)-1,1,4-trimethyl-7-methylidene-1a,2,3,4,7a,7b-hexahydrocyclopropa[e]azulen-6-one.

Molecular Properties

Compound Name(1aS,4S,7aR,7bS)-1,1,4-trimethyl-7-methylidene-1a,2,3,4,7a,7b-hexahydrocyclopropa[e]azulen-6-one
PubChem CID10560692
Molecular FormulaC15H20O
Molecular Weight216.32 g/mol
Exact Mass216.15
IUPAC Name(1aS,4S,7aR,7bS)-1,1,4-trimethyl-7-methylidene-1a,2,3,4,7a,7b-hexahydrocyclopropa[e]azulen-6-one
SMILESC=C1C(=O)C=C2[C@H]1[C@@H]1[C@H](CC[C@@H]2C)C1(C)C
InChIInChI=1S/C15H20O/c1-8-5-6-11-14(15(11,3)4)13-9(2)12(16)7-10(8)13/h7-8,11,13-14H,2,5-6H2,1,3-4H3/t8-,11-,13-,14-/m0/s1
InChIKeyKIXJUGBBHBKEHB-LDZXTUBUSA-N
XLogP3.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1aS,4S,7aR,7bS)-1,1,4-trimethyl-7-methylidene-1a,2,3,4,7a,7b-hexahydrocyclopropa[e]azulen-6-one with MolForge

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Related Compounds

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Cyclocolorenone
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Frequently Asked Questions

What is the IUPAC name of (1aS,4S,7aR,7bS)-1,1,4-trimethyl-7-methylidene-1a,2,3,4,7a,7b-hexahydrocyclopropa[e]azulen-6-one?
The IUPAC name of (1aS,4S,7aR,7bS)-1,1,4-trimethyl-7-methylidene-1a,2,3,4,7a,7b-hexahydrocyclopropa[e]azulen-6-one (CID 10560692) is (1aS,4S,7aR,7bS)-1,1,4-trimethyl-7-methylidene-1a,2,3,4,7a,7b-hexahydrocyclopropa[e]azulen-6-one.
What is the SMILES notation for (1aS,4S,7aR,7bS)-1,1,4-trimethyl-7-methylidene-1a,2,3,4,7a,7b-hexahydrocyclopropa[e]azulen-6-one?
The canonical SMILES for (1aS,4S,7aR,7bS)-1,1,4-trimethyl-7-methylidene-1a,2,3,4,7a,7b-hexahydrocyclopropa[e]azulen-6-one is C=C1C(=O)C=C2[C@H]1[C@@H]1[C@H](CC[C@@H]2C)C1(C)C.
What is the InChIKey of (1aS,4S,7aR,7bS)-1,1,4-trimethyl-7-methylidene-1a,2,3,4,7a,7b-hexahydrocyclopropa[e]azulen-6-one?
The InChIKey is KIXJUGBBHBKEHB-LDZXTUBUSA-N. The full InChI is InChI=1S/C15H20O/c1-8-5-6-11-14(15(11,3)4)13-9(2)12(16)7-10(8)13/h7-8,11,13-14H,2,5-6H2,1,3-4H3/t8-,11-,13-,14-/m0/s1.
What are the key properties of (1aS,4S,7aR,7bS)-1,1,4-trimethyl-7-methylidene-1a,2,3,4,7a,7b-hexahydrocyclopropa[e]azulen-6-one?
(1aS,4S,7aR,7bS)-1,1,4-trimethyl-7-methylidene-1a,2,3,4,7a,7b-hexahydrocyclopropa[e]azulen-6-one has a molecular weight of 216.32 g/mol, XLogP of 3.37, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,4S,7aR,7bS)-1,1,4-trimethyl-7-methylidene-1a,2,3,4,7a,7b-hexahydrocyclopropa[e]azulen-6-one is sourced from PubChem (CID 10560692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).