(4aR,11aR)-3,4a-dimethyl-2,5,6,7-tetrahydrobenzo[i]chromen-9-one

C15H18O2 — CID 66557218

IUPAC(4aR,11aR)-3,4a-dimethyl-2,5,6,7-tetrahydrobenzo[i]chromen-9-one
SMILESCC1=C[C@@]2(C)CCCC3=CC(=O)C=C[C@@]32OC1
InChIInChI=1S/C15H18O2/c1-11-9-14(2)6-3-4-12-8-13(16)5-7-15(12,14)17-10-11/h5,7-9H,3-4,6,10H2,1-2H3/t14-,15-/m1/s1
InChIKeyFMCKCDREAIKGSO-HUUCEWRRSA-N
MW230.31 g/mol
LogP2.96
Rot. Bonds

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

(4aR,11aR)-3,4a-dimethyl-2,5,6,7-tetrahydrobenzo[i]chromen-9-one (PubChem CID 66557218) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is (4aR,11aR)-3,4a-dimethyl-2,5,6,7-tetrahydrobenzo[i]chromen-9-one.

Molecular Properties

Compound Name(4aR,11aR)-3,4a-dimethyl-2,5,6,7-tetrahydrobenzo[i]chromen-9-one
PubChem CID66557218
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name(4aR,11aR)-3,4a-dimethyl-2,5,6,7-tetrahydrobenzo[i]chromen-9-one
SMILESCC1=C[C@@]2(C)CCCC3=CC(=O)C=C[C@@]32OC1
InChIInChI=1S/C15H18O2/c1-11-9-14(2)6-3-4-12-8-13(16)5-7-15(12,14)17-10-11/h5,7-9H,3-4,6,10H2,1-2H3/t14-,15-/m1/s1
InChIKeyFMCKCDREAIKGSO-HUUCEWRRSA-N
XLogP2.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4aR,11aS)-4a-Methyl-3,4,4a,5,6,7-hexahydrobenzo[i]chromen-9(2H)-one
CID 66557206
(3aR,10aS)-3a-Methyl-3a,4,5,6-tetrahydro-2H-naphtho[8a,1-b]furan-8(3H)-one
CID 66557184
(3aR,10aS)-3a,7-Dimethyl-3a,4,5,6-tetrahydro-2H-naphtho[8a,1-b]furan-8(3H)-one
CID 66557222
(4aR,12aS)-4a-Methyl-4,4a,5,6,7,8-hexahydro-2H-benzo[1,7]cyclohepta[1,2-b]pyran-10(3H)-one
CID 66557285
(4aR,11aS)-4a-Methyl-3-methylene-3,4,4a,5,6,7-hexahydrobenzo[i]chromen-9(2H)-one
CID 66557286
(3aR)-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one
CID 71728845
(3aR)-3a,7-dimethyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one
CID 71728847
(3S,8aS)-3-methoxy-5,5,8a-trimethylspiro[3,6,7,8-tetrahydroisochromene-1,4'-cyclohexa-2,5-diene]-1'-one
CID 9994297
(4aS,8aR)-3,4a-dimethyl-8a-vinyl-4a,5,6,7,8,8a-hexahydro-2H-chromen-2-one
CID 95565178

Frequently Asked Questions

What is the IUPAC name of (4aR,11aR)-3,4a-dimethyl-2,5,6,7-tetrahydrobenzo[i]chromen-9-one?
The IUPAC name of (4aR,11aR)-3,4a-dimethyl-2,5,6,7-tetrahydrobenzo[i]chromen-9-one (CID 66557218) is (4aR,11aR)-3,4a-dimethyl-2,5,6,7-tetrahydrobenzo[i]chromen-9-one.
What is the SMILES notation for (4aR,11aR)-3,4a-dimethyl-2,5,6,7-tetrahydrobenzo[i]chromen-9-one?
The canonical SMILES for (4aR,11aR)-3,4a-dimethyl-2,5,6,7-tetrahydrobenzo[i]chromen-9-one is CC1=C[C@@]2(C)CCCC3=CC(=O)C=C[C@@]32OC1.
What is the InChIKey of (4aR,11aR)-3,4a-dimethyl-2,5,6,7-tetrahydrobenzo[i]chromen-9-one?
The InChIKey is FMCKCDREAIKGSO-HUUCEWRRSA-N. The full InChI is InChI=1S/C15H18O2/c1-11-9-14(2)6-3-4-12-8-13(16)5-7-15(12,14)17-10-11/h5,7-9H,3-4,6,10H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of (4aR,11aR)-3,4a-dimethyl-2,5,6,7-tetrahydrobenzo[i]chromen-9-one?
(4aR,11aR)-3,4a-dimethyl-2,5,6,7-tetrahydrobenzo[i]chromen-9-one has a molecular weight of 230.31 g/mol, XLogP of 2.96, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,11aR)-3,4a-dimethyl-2,5,6,7-tetrahydrobenzo[i]chromen-9-one is sourced from PubChem (CID 66557218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).