methyl 4-[(4aS,6S,10bS)-8,9-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]benzoate

C23H26O5 — CID 7359699

IUPACmethyl 4-[(4aS,6S,10bS)-8,9-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2O[C@H]3CCCC[C@H]3c3cc(OC)c(OC)cc32)cc1
InChIInChI=1S/C23H26O5/c1-25-20-12-17-16-6-4-5-7-19(16)28-22(18(17)13-21(20)26-2)14-8-10-15(11-9-14)23(24)27-3/h8-13,16,19,22H,4-7H2,1-3H3/t16-,19-,22-/m0/s1
InChIKeyRRDRXWGBAPJIMR-BPXKWBHBSA-N
MW382.46 g/mol
LogP4.64
Rot. Bonds4

About methyl 4-[(4aS,6S,10bS)-8,9-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]benzoate

methyl 4-[(4aS,6S,10bS)-8,9-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]benzoate (PubChem CID 7359699) has the molecular formula C23H26O5 and a molecular weight of 382.46 g/mol. Its IUPAC name is methyl 4-[(4aS,6S,10bS)-8,9-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4aS,6S,10bS)-8,9-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]benzoate
PubChem CID7359699
Molecular FormulaC23H26O5
Molecular Weight382.46 g/mol
Exact Mass382.18
IUPAC Namemethyl 4-[(4aS,6S,10bS)-8,9-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2O[C@H]3CCCC[C@H]3c3cc(OC)c(OC)cc32)cc1
InChIInChI=1S/C23H26O5/c1-25-20-12-17-16-6-4-5-7-19(16)28-22(18(17)13-21(20)26-2)14-8-10-15(11-9-14)23(24)27-3/h8-13,16,19,22H,4-7H2,1-3H3/t16-,19-,22-/m0/s1
InChIKeyRRDRXWGBAPJIMR-BPXKWBHBSA-N
XLogP4.64
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(4aS,6S,10bS)-8,9-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]benzoate with MolForge

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Related Compounds

(4aS,6S,10bS)-8,9-dimethoxy-6-(3,4,5-trimethoxyphenyl)-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromene
CID 11943663
6-dibenzofuran-2-yl-8,9-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromene
CID 5305593
(4aR,6S,10bR)-6-(3-fluorophenyl)-8,9-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromene
CID 11899610
methyl 4-[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-2-yl]benzoate
CID 102064566
methyl 4-(2-methylcyclopentyl)benzoate
CID 138974575
ethane;methyl 4-cyclopentyloxy-3-methoxybenzoate
CID 144796199
methyl 4-[3-(4-cyclohexylphenyl)-3-oxopropanoyl]benzoate
CID 67375575
methyl 4-[2-(fluorocarbamoyl)cyclobutyl]benzoate
CID 153453943
methyl 3-[(cyclohexylamino)methyl]-4-methoxybenzoate;hydrochloride
CID 90484155
methyl 4-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyloxy]-3-methoxybenzoate
CID 8840326
methyl 1-hydroxy-5a,6,7,8,9,9a-hexahydrodibenzofuran-3-carboxylate
CID 12000891
2-(3,4-dimethoxyphenyl)-N-methylcycloheptan-1-amine
CID 62801123

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4aS,6S,10bS)-8,9-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]benzoate?
The IUPAC name of methyl 4-[(4aS,6S,10bS)-8,9-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]benzoate (CID 7359699) is methyl 4-[(4aS,6S,10bS)-8,9-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]benzoate.
What is the SMILES notation for methyl 4-[(4aS,6S,10bS)-8,9-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]benzoate?
The canonical SMILES for methyl 4-[(4aS,6S,10bS)-8,9-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]benzoate is COC(=O)c1ccc([C@@H]2O[C@H]3CCCC[C@H]3c3cc(OC)c(OC)cc32)cc1.
What is the InChIKey of methyl 4-[(4aS,6S,10bS)-8,9-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]benzoate?
The InChIKey is RRDRXWGBAPJIMR-BPXKWBHBSA-N. The full InChI is InChI=1S/C23H26O5/c1-25-20-12-17-16-6-4-5-7-19(16)28-22(18(17)13-21(20)26-2)14-8-10-15(11-9-14)23(24)27-3/h8-13,16,19,22H,4-7H2,1-3H3/t16-,19-,22-/m0/s1.
What are the key properties of methyl 4-[(4aS,6S,10bS)-8,9-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]benzoate?
methyl 4-[(4aS,6S,10bS)-8,9-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]benzoate has a molecular weight of 382.46 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4aS,6S,10bS)-8,9-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]benzoate is sourced from PubChem (CID 7359699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).