(1aS,4aS,7aR,7bR)-3,3,7b-trimethyl-1,1a,2,4,4a,6,7,7a-octahydrocyclopropa[e]azulen-5-one

C14H22O — CID 53466029

IUPAC(1aS,4aS,7aR,7bR)-3,3,7b-trimethyl-1,1a,2,4,4a,6,7,7a-octahydrocyclopropa[e]azulen-5-one
SMILESCC1(C)C[C@H]2C[C@@]2(C)[C@@H]2CCC(=O)[C@H]2C1
InChIInChI=1S/C14H22O/c1-13(2)6-9-7-14(9,3)11-4-5-12(15)10(11)8-13/h9-11H,4-8H2,1-3H3/t9-,10-,11+,14+/m0/s1
InChIKeyGLXXGMZHTBXRAH-KZWBYHQPSA-N
MW206.33 g/mol
LogP3.43
Rot. Bonds

About (1aS,4aS,7aR,7bR)-3,3,7b-trimethyl-1,1a,2,4,4a,6,7,7a-octahydrocyclopropa[e]azulen-5-one

(1aS,4aS,7aR,7bR)-3,3,7b-trimethyl-1,1a,2,4,4a,6,7,7a-octahydrocyclopropa[e]azulen-5-one (PubChem CID 53466029) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is (1aS,4aS,7aR,7bR)-3,3,7b-trimethyl-1,1a,2,4,4a,6,7,7a-octahydrocyclopropa[e]azulen-5-one.

Molecular Properties

Compound Name(1aS,4aS,7aR,7bR)-3,3,7b-trimethyl-1,1a,2,4,4a,6,7,7a-octahydrocyclopropa[e]azulen-5-one
PubChem CID53466029
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name(1aS,4aS,7aR,7bR)-3,3,7b-trimethyl-1,1a,2,4,4a,6,7,7a-octahydrocyclopropa[e]azulen-5-one
SMILESCC1(C)C[C@H]2C[C@@]2(C)[C@@H]2CCC(=O)[C@H]2C1
InChIInChI=1S/C14H22O/c1-13(2)6-9-7-14(9,3)11-4-5-12(15)10(11)8-13/h9-11H,4-8H2,1-3H3/t9-,10-,11+,14+/m0/s1
InChIKeyGLXXGMZHTBXRAH-KZWBYHQPSA-N
XLogP3.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (1aS,4aS,7aR,7bR)-3,3,7b-trimethyl-1,1a,2,4,4a,6,7,7a-octahydrocyclopropa[e]azulen-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1aS,4aS,7aR,7bR)-3,3,7b-trimethyl-1,1a,2,4,4a,6,7,7a-octahydrocyclopropa[e]azulen-5-one?
The IUPAC name of (1aS,4aS,7aR,7bR)-3,3,7b-trimethyl-1,1a,2,4,4a,6,7,7a-octahydrocyclopropa[e]azulen-5-one (CID 53466029) is (1aS,4aS,7aR,7bR)-3,3,7b-trimethyl-1,1a,2,4,4a,6,7,7a-octahydrocyclopropa[e]azulen-5-one.
What is the SMILES notation for (1aS,4aS,7aR,7bR)-3,3,7b-trimethyl-1,1a,2,4,4a,6,7,7a-octahydrocyclopropa[e]azulen-5-one?
The canonical SMILES for (1aS,4aS,7aR,7bR)-3,3,7b-trimethyl-1,1a,2,4,4a,6,7,7a-octahydrocyclopropa[e]azulen-5-one is CC1(C)C[C@H]2C[C@@]2(C)[C@@H]2CCC(=O)[C@H]2C1.
What is the InChIKey of (1aS,4aS,7aR,7bR)-3,3,7b-trimethyl-1,1a,2,4,4a,6,7,7a-octahydrocyclopropa[e]azulen-5-one?
The InChIKey is GLXXGMZHTBXRAH-KZWBYHQPSA-N. The full InChI is InChI=1S/C14H22O/c1-13(2)6-9-7-14(9,3)11-4-5-12(15)10(11)8-13/h9-11H,4-8H2,1-3H3/t9-,10-,11+,14+/m0/s1.
What are the key properties of (1aS,4aS,7aR,7bR)-3,3,7b-trimethyl-1,1a,2,4,4a,6,7,7a-octahydrocyclopropa[e]azulen-5-one?
(1aS,4aS,7aR,7bR)-3,3,7b-trimethyl-1,1a,2,4,4a,6,7,7a-octahydrocyclopropa[e]azulen-5-one has a molecular weight of 206.33 g/mol, XLogP of 3.43, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,4aS,7aR,7bR)-3,3,7b-trimethyl-1,1a,2,4,4a,6,7,7a-octahydrocyclopropa[e]azulen-5-one is sourced from PubChem (CID 53466029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).