(4aR,11aS)-4a-methyl-2,3,4,5,6,7-hexahydrobenzo[i]chromen-9-one

C14H18O2 — CID 66557206

IUPAC(4aR,11aS)-4a-methyl-2,3,4,5,6,7-hexahydrobenzo[i]chromen-9-one
SMILESC[C@@]12CCCO[C@@]13C=CC(=O)C=C3CCC2
InChIInChI=1S/C14H18O2/c1-13-6-2-4-11-10-12(15)5-8-14(11,13)16-9-3-7-13/h5,8,10H,2-4,6-7,9H2,1H3/t13-,14-/m1/s1
InChIKeyZSHYNPBQBFOCAY-ZIAGYGMSSA-N
MW218.30 g/mol
LogP2.79
Rot. Bonds

About (4aR,11aS)-4a-methyl-2,3,4,5,6,7-hexahydrobenzo[i]chromen-9-one

(4aR,11aS)-4a-methyl-2,3,4,5,6,7-hexahydrobenzo[i]chromen-9-one (PubChem CID 66557206) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is (4aR,11aS)-4a-methyl-2,3,4,5,6,7-hexahydrobenzo[i]chromen-9-one.

Molecular Properties

Compound Name(4aR,11aS)-4a-methyl-2,3,4,5,6,7-hexahydrobenzo[i]chromen-9-one
PubChem CID66557206
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name(4aR,11aS)-4a-methyl-2,3,4,5,6,7-hexahydrobenzo[i]chromen-9-one
SMILESC[C@@]12CCCO[C@@]13C=CC(=O)C=C3CCC2
InChIInChI=1S/C14H18O2/c1-13-6-2-4-11-10-12(15)5-8-14(11,13)16-9-3-7-13/h5,8,10H,2-4,6-7,9H2,1H3/t13-,14-/m1/s1
InChIKeyZSHYNPBQBFOCAY-ZIAGYGMSSA-N
XLogP2.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR,11aS)-4a-methyl-2,3,4,5,6,7-hexahydrobenzo[i]chromen-9-one?
The IUPAC name of (4aR,11aS)-4a-methyl-2,3,4,5,6,7-hexahydrobenzo[i]chromen-9-one (CID 66557206) is (4aR,11aS)-4a-methyl-2,3,4,5,6,7-hexahydrobenzo[i]chromen-9-one.
What is the SMILES notation for (4aR,11aS)-4a-methyl-2,3,4,5,6,7-hexahydrobenzo[i]chromen-9-one?
The canonical SMILES for (4aR,11aS)-4a-methyl-2,3,4,5,6,7-hexahydrobenzo[i]chromen-9-one is C[C@@]12CCCO[C@@]13C=CC(=O)C=C3CCC2.
What is the InChIKey of (4aR,11aS)-4a-methyl-2,3,4,5,6,7-hexahydrobenzo[i]chromen-9-one?
The InChIKey is ZSHYNPBQBFOCAY-ZIAGYGMSSA-N. The full InChI is InChI=1S/C14H18O2/c1-13-6-2-4-11-10-12(15)5-8-14(11,13)16-9-3-7-13/h5,8,10H,2-4,6-7,9H2,1H3/t13-,14-/m1/s1.
What are the key properties of (4aR,11aS)-4a-methyl-2,3,4,5,6,7-hexahydrobenzo[i]chromen-9-one?
(4aR,11aS)-4a-methyl-2,3,4,5,6,7-hexahydrobenzo[i]chromen-9-one has a molecular weight of 218.30 g/mol, XLogP of 2.79, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,11aS)-4a-methyl-2,3,4,5,6,7-hexahydrobenzo[i]chromen-9-one is sourced from PubChem (CID 66557206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).