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

C15H18O2 — CID 66557286

IUPAC(4aR,11aS)-4a-methyl-3-methylidene-4,5,6,7-tetrahydrobenzo[i]chromen-9-one
SMILESC=C1CO[C@]23C=CC(=O)C=C2CCC[C@]3(C)C1
InChIInChI=1S/C15H18O2/c1-11-9-14(2)6-3-4-12-8-13(16)5-7-15(12,14)17-10-11/h5,7-8H,1,3-4,6,9-10H2,2H3/t14-,15-/m1/s1
InChIKeyJFBOJCDFHIYLGX-HUUCEWRRSA-N
MW230.31 g/mol
LogP2.96
Rot. Bonds

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

(4aR,11aS)-4a-methyl-3-methylidene-4,5,6,7-tetrahydrobenzo[i]chromen-9-one (PubChem CID 66557286) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is (4aR,11aS)-4a-methyl-3-methylidene-4,5,6,7-tetrahydrobenzo[i]chromen-9-one.

Molecular Properties

Compound Name(4aR,11aS)-4a-methyl-3-methylidene-4,5,6,7-tetrahydrobenzo[i]chromen-9-one
PubChem CID66557286
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name(4aR,11aS)-4a-methyl-3-methylidene-4,5,6,7-tetrahydrobenzo[i]chromen-9-one
SMILESC=C1CO[C@]23C=CC(=O)C=C2CCC[C@]3(C)C1
InChIInChI=1S/C15H18O2/c1-11-9-14(2)6-3-4-12-8-13(16)5-7-15(12,14)17-10-11/h5,7-8H,1,3-4,6,9-10H2,2H3/t14-,15-/m1/s1
InChIKeyJFBOJCDFHIYLGX-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

(3aR,11aS)-3a-Methyl-3,3a,4,5,6,7-hexahydrobenzo[1,7]cyclohepta[1,2-b]furan-9(2H)-one
CID 66557191
(4aR,11aS)-4a-Methyl-3,4,4a,5,6,7-hexahydrobenzo[i]chromen-9(2H)-one
CID 66557206
(4aS,11aS)-4a-(3-Hydroxypropyl)-3,4,4a,5,6,7-hexahydrobenzo[i]chromen-9(2H)-one
CID 66557280
(4aR,11aS)-4a-Methyl-3,4,4a,5,6,7-hexahydrobenzo[i]chromene-2,9-dione
CID 66557282
(3aR,10aS)-3a-Methyl-3a,4,5,6-tetrahydro-2H-naphtho[8a,1-b]furan-8(3H)-one
CID 66557184
(4aR,11aR)-3,4a-Dimethyl-4a,5,6,7-tetrahydrobenzo[i]chromen-9(2H)-one
CID 66557218
(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]chromene-2,9-dione
CID 66557298
(4aR,13aS)-4a-Methyl-3,4,4a,5,6,7,8,9-octahydrobenzo[1,8]cycloocta[1,2-b]pyran-11(2H)-one
CID 66557308
(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

Frequently Asked Questions

What is the IUPAC name of (4aR,11aS)-4a-methyl-3-methylidene-4,5,6,7-tetrahydrobenzo[i]chromen-9-one?
The IUPAC name of (4aR,11aS)-4a-methyl-3-methylidene-4,5,6,7-tetrahydrobenzo[i]chromen-9-one (CID 66557286) is (4aR,11aS)-4a-methyl-3-methylidene-4,5,6,7-tetrahydrobenzo[i]chromen-9-one.
What is the SMILES notation for (4aR,11aS)-4a-methyl-3-methylidene-4,5,6,7-tetrahydrobenzo[i]chromen-9-one?
The canonical SMILES for (4aR,11aS)-4a-methyl-3-methylidene-4,5,6,7-tetrahydrobenzo[i]chromen-9-one is C=C1CO[C@]23C=CC(=O)C=C2CCC[C@]3(C)C1.
What is the InChIKey of (4aR,11aS)-4a-methyl-3-methylidene-4,5,6,7-tetrahydrobenzo[i]chromen-9-one?
The InChIKey is JFBOJCDFHIYLGX-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/h5,7-8H,1,3-4,6,9-10H2,2H3/t14-,15-/m1/s1.
What are the key properties of (4aR,11aS)-4a-methyl-3-methylidene-4,5,6,7-tetrahydrobenzo[i]chromen-9-one?
(4aR,11aS)-4a-methyl-3-methylidene-4,5,6,7-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,11aS)-4a-methyl-3-methylidene-4,5,6,7-tetrahydrobenzo[i]chromen-9-one is sourced from PubChem (CID 66557286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).