[(1S,5S,12aS)-8-methoxy-5-methyl-2,3,5,11,12,12a-hexahydro-1H-naphtho[1,2-c]chromen-1-yl] benzoate

C26H26O4 — CID 11647038

IUPAC[(1S,5S,12aS)-8-methoxy-5-methyl-2,3,5,11,12,12a-hexahydro-1H-naphtho[1,2-c]chromen-1-yl] benzoate
SMILESCOc1ccc2c(c1)O[C@@H](C)C1=C2CC[C@H]2C1=CCC[C@@H]2OC(=O)c1ccccc1
InChIInChI=1S/C26H26O4/c1-16-25-21-9-6-10-23(30-26(27)17-7-4-3-5-8-17)19(21)13-14-22(25)20-12-11-18(28-2)15-24(20)29-16/h3-5,7-9,11-12,15-16,19,23H,6,10,13-14H2,1-2H3/t16-,19-,23-/m0/s1
InChIKeyHYYQSLFUFWNQPL-NVVBAYIOSA-N
MW402.49 g/mol
LogP5.59
Rot. Bonds3

About [(1S,5S,12aS)-8-methoxy-5-methyl-2,3,5,11,12,12a-hexahydro-1H-naphtho[1,2-c]chromen-1-yl] benzoate

[(1S,5S,12aS)-8-methoxy-5-methyl-2,3,5,11,12,12a-hexahydro-1H-naphtho[1,2-c]chromen-1-yl] benzoate (PubChem CID 11647038) has the molecular formula C26H26O4 and a molecular weight of 402.49 g/mol. Its IUPAC name is [(1S,5S,12aS)-8-methoxy-5-methyl-2,3,5,11,12,12a-hexahydro-1H-naphtho[1,2-c]chromen-1-yl] benzoate.

Molecular Properties

Compound Name[(1S,5S,12aS)-8-methoxy-5-methyl-2,3,5,11,12,12a-hexahydro-1H-naphtho[1,2-c]chromen-1-yl] benzoate
PubChem CID11647038
Molecular FormulaC26H26O4
Molecular Weight402.49 g/mol
Exact Mass402.18
IUPAC Name[(1S,5S,12aS)-8-methoxy-5-methyl-2,3,5,11,12,12a-hexahydro-1H-naphtho[1,2-c]chromen-1-yl] benzoate
SMILESCOc1ccc2c(c1)O[C@@H](C)C1=C2CC[C@H]2C1=CCC[C@@H]2OC(=O)c1ccccc1
InChIInChI=1S/C26H26O4/c1-16-25-21-9-6-10-23(30-26(27)17-7-4-3-5-8-17)19(21)13-14-22(25)20-12-11-18(28-2)15-24(20)29-16/h3-5,7-9,11-12,15-16,19,23H,6,10,13-14H2,1-2H3/t16-,19-,23-/m0/s1
InChIKeyHYYQSLFUFWNQPL-NVVBAYIOSA-N
XLogP5.59
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1S,5S,12aS)-8-methoxy-5-methyl-2,3,5,11,12,12a-hexahydro-1H-naphtho[1,2-c]chromen-1-yl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7-methoxy-4,11a-dimethyl-2,4,10,11-tetrahydro-1H-indeno[4,5-c]chromen-1-yl) acetate
CID 2983984
2-[(2S)-6-methoxy-2,3-dihydro-1-benzofuran-2-yl]-1-phenylethanone
CID 102431090
[(2,4-dimethoxyphenyl)methyl-[(2R,3R)-3-methyloxirane-2-carbonyl]amino]methyl benzoate
CID 139625459
(4-benzoyloxyoxolan-3-yl) benzoate
CID 123149129
(2-benzoyloxy-4-hydroxy-4-methylcyclopentyl) benzoate
CID 54070858
(2S)-7-methoxy-2-methyl-2,3-dihydrochromen-4-one
CID 40595579
[(2R,3R)-7-methoxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl] acetate
CID 14539349
[(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 4-methoxybenzoate
CID 754830
[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl] 3-methoxybenzoate
CID 11276989
[(3S,4S)-4-phenylpiperidin-3-yl] 4-(4-methoxyphenyl)benzoate
CID 59674874
[(1S,2S)-2-methyl-3-oxocyclobutyl] benzoate
CID 176887724
6-benzoyloxycyclohex-3-ene-1-carboxylic acid
CID 14484452

Frequently Asked Questions

What is the IUPAC name of [(1S,5S,12aS)-8-methoxy-5-methyl-2,3,5,11,12,12a-hexahydro-1H-naphtho[1,2-c]chromen-1-yl] benzoate?
The IUPAC name of [(1S,5S,12aS)-8-methoxy-5-methyl-2,3,5,11,12,12a-hexahydro-1H-naphtho[1,2-c]chromen-1-yl] benzoate (CID 11647038) is [(1S,5S,12aS)-8-methoxy-5-methyl-2,3,5,11,12,12a-hexahydro-1H-naphtho[1,2-c]chromen-1-yl] benzoate.
What is the SMILES notation for [(1S,5S,12aS)-8-methoxy-5-methyl-2,3,5,11,12,12a-hexahydro-1H-naphtho[1,2-c]chromen-1-yl] benzoate?
The canonical SMILES for [(1S,5S,12aS)-8-methoxy-5-methyl-2,3,5,11,12,12a-hexahydro-1H-naphtho[1,2-c]chromen-1-yl] benzoate is COc1ccc2c(c1)O[C@@H](C)C1=C2CC[C@H]2C1=CCC[C@@H]2OC(=O)c1ccccc1.
What is the InChIKey of [(1S,5S,12aS)-8-methoxy-5-methyl-2,3,5,11,12,12a-hexahydro-1H-naphtho[1,2-c]chromen-1-yl] benzoate?
The InChIKey is HYYQSLFUFWNQPL-NVVBAYIOSA-N. The full InChI is InChI=1S/C26H26O4/c1-16-25-21-9-6-10-23(30-26(27)17-7-4-3-5-8-17)19(21)13-14-22(25)20-12-11-18(28-2)15-24(20)29-16/h3-5,7-9,11-12,15-16,19,23H,6,10,13-14H2,1-2H3/t16-,19-,23-/m0/s1.
What are the key properties of [(1S,5S,12aS)-8-methoxy-5-methyl-2,3,5,11,12,12a-hexahydro-1H-naphtho[1,2-c]chromen-1-yl] benzoate?
[(1S,5S,12aS)-8-methoxy-5-methyl-2,3,5,11,12,12a-hexahydro-1H-naphtho[1,2-c]chromen-1-yl] benzoate has a molecular weight of 402.49 g/mol, XLogP of 5.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S,12aS)-8-methoxy-5-methyl-2,3,5,11,12,12a-hexahydro-1H-naphtho[1,2-c]chromen-1-yl] benzoate is sourced from PubChem (CID 11647038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).