(1S,3aZ,13aS)-1-methyl-1,2,5,6,7,8,9,10,11,12,13,13a-dodecahydrocyclopenta[12]annulen-3-one

C16H26O — CID 98162399

IUPAC(1S,3aZ,13aS)-1-methyl-1,2,5,6,7,8,9,10,11,12,13,13a-dodecahydrocyclopenta[12]annulen-3-one
SMILESC[C@H]1CC(=O)/C2=C\CCCCCCCCC[C@H]21
InChIInChI=1S/C16H26O/c1-13-12-16(17)15-11-9-7-5-3-2-4-6-8-10-14(13)15/h11,13-14H,2-10,12H2,1H3/b15-11-/t13-,14-/m0/s1
InChIKeyQOKIFEBUOKBZRE-ZUASWMPRSA-N
MW234.38 g/mol
LogP4.66
Rot. Bonds

About (1S,3aZ,13aS)-1-methyl-1,2,5,6,7,8,9,10,11,12,13,13a-dodecahydrocyclopenta[12]annulen-3-one

(1S,3aZ,13aS)-1-methyl-1,2,5,6,7,8,9,10,11,12,13,13a-dodecahydrocyclopenta[12]annulen-3-one (PubChem CID 98162399) has the molecular formula C16H26O and a molecular weight of 234.38 g/mol. Its IUPAC name is (1S,3aZ,13aS)-1-methyl-1,2,5,6,7,8,9,10,11,12,13,13a-dodecahydrocyclopenta[12]annulen-3-one.

Molecular Properties

Compound Name(1S,3aZ,13aS)-1-methyl-1,2,5,6,7,8,9,10,11,12,13,13a-dodecahydrocyclopenta[12]annulen-3-one
PubChem CID98162399
Molecular FormulaC16H26O
Molecular Weight234.38 g/mol
Exact Mass234.20
IUPAC Name(1S,3aZ,13aS)-1-methyl-1,2,5,6,7,8,9,10,11,12,13,13a-dodecahydrocyclopenta[12]annulen-3-one
SMILESC[C@H]1CC(=O)/C2=C\CCCCCCCCC[C@H]21
InChIInChI=1S/C16H26O/c1-13-12-16(17)15-11-9-7-5-3-2-4-6-8-10-14(13)15/h11,13-14H,2-10,12H2,1H3/b15-11-/t13-,14-/m0/s1
InChIKeyQOKIFEBUOKBZRE-ZUASWMPRSA-N
XLogP4.66
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.38
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (1S,3aZ,13aS)-1-methyl-1,2,5,6,7,8,9,10,11,12,13,13a-dodecahydrocyclopenta[12]annulen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3aZ,13aS)-1-methyl-1,2,5,6,7,8,9,10,11,12,13,13a-dodecahydrocyclopenta[12]annulen-3-one?
The IUPAC name of (1S,3aZ,13aS)-1-methyl-1,2,5,6,7,8,9,10,11,12,13,13a-dodecahydrocyclopenta[12]annulen-3-one (CID 98162399) is (1S,3aZ,13aS)-1-methyl-1,2,5,6,7,8,9,10,11,12,13,13a-dodecahydrocyclopenta[12]annulen-3-one.
What is the SMILES notation for (1S,3aZ,13aS)-1-methyl-1,2,5,6,7,8,9,10,11,12,13,13a-dodecahydrocyclopenta[12]annulen-3-one?
The canonical SMILES for (1S,3aZ,13aS)-1-methyl-1,2,5,6,7,8,9,10,11,12,13,13a-dodecahydrocyclopenta[12]annulen-3-one is C[C@H]1CC(=O)/C2=C\CCCCCCCCC[C@H]21.
What is the InChIKey of (1S,3aZ,13aS)-1-methyl-1,2,5,6,7,8,9,10,11,12,13,13a-dodecahydrocyclopenta[12]annulen-3-one?
The InChIKey is QOKIFEBUOKBZRE-ZUASWMPRSA-N. The full InChI is InChI=1S/C16H26O/c1-13-12-16(17)15-11-9-7-5-3-2-4-6-8-10-14(13)15/h11,13-14H,2-10,12H2,1H3/b15-11-/t13-,14-/m0/s1.
What are the key properties of (1S,3aZ,13aS)-1-methyl-1,2,5,6,7,8,9,10,11,12,13,13a-dodecahydrocyclopenta[12]annulen-3-one?
(1S,3aZ,13aS)-1-methyl-1,2,5,6,7,8,9,10,11,12,13,13a-dodecahydrocyclopenta[12]annulen-3-one has a molecular weight of 234.38 g/mol, XLogP of 4.66, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aZ,13aS)-1-methyl-1,2,5,6,7,8,9,10,11,12,13,13a-dodecahydrocyclopenta[12]annulen-3-one is sourced from PubChem (CID 98162399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).