methyl (3S,3aS,4R,6aR,10aR)-4-(1-hydroxy-4-phenylmethoxybutyl)-5-oxo-3-phenylmethoxy-3a,4,6,6a,7,8,9,10-octahydro-1H-benzo[d][2]benzofuran-3-carboxylate

C32H40O7 — CID 10792467

IUPACmethyl (3S,3aS,4R,6aR,10aR)-4-(1-hydroxy-4-phenylmethoxybutyl)-5-oxo-3-phenylmethoxy-3a,4,6,6a,7,8,9,10-octahydro-1H-benzo[d][2]benzofuran-3-carboxylate
SMILESCOC(=O)[C@@]1(OCc2ccccc2)OC[C@]23CCCC[C@@H]2CC(=O)[C@@H](C(O)CCCOCc2ccccc2)[C@H]13
InChIInChI=1S/C32H40O7/c1-36-30(35)32(38-21-24-13-6-3-7-14-24)29-28(26(33)16-10-18-37-20-23-11-4-2-5-12-23)27(34)19-25-15-8-9-17-31(25,29)22-39-32/h2-7,11-14,25-26,28-29,33H,8-10,15-22H2,1H3/t25-,26?,28-,29+,31-,32+/m1/s1
InChIKeyVDRURFHNNYRRHA-XDVVQFAOSA-N
MW536.67 g/mol
LogP4.84
Rot. Bonds11

About methyl (3S,3aS,4R,6aR,10aR)-4-(1-hydroxy-4-phenylmethoxybutyl)-5-oxo-3-phenylmethoxy-3a,4,6,6a,7,8,9,10-octahydro-1H-benzo[d][2]benzofuran-3-carboxylate

methyl (3S,3aS,4R,6aR,10aR)-4-(1-hydroxy-4-phenylmethoxybutyl)-5-oxo-3-phenylmethoxy-3a,4,6,6a,7,8,9,10-octahydro-1H-benzo[d][2]benzofuran-3-carboxylate (PubChem CID 10792467) has the molecular formula C32H40O7 and a molecular weight of 536.67 g/mol. Its IUPAC name is methyl (3S,3aS,4R,6aR,10aR)-4-(1-hydroxy-4-phenylmethoxybutyl)-5-oxo-3-phenylmethoxy-3a,4,6,6a,7,8,9,10-octahydro-1H-benzo[d][2]benzofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,3aS,4R,6aR,10aR)-4-(1-hydroxy-4-phenylmethoxybutyl)-5-oxo-3-phenylmethoxy-3a,4,6,6a,7,8,9,10-octahydro-1H-benzo[d][2]benzofuran-3-carboxylate
PubChem CID10792467
Molecular FormulaC32H40O7
Molecular Weight536.67 g/mol
Exact Mass536.28
IUPAC Namemethyl (3S,3aS,4R,6aR,10aR)-4-(1-hydroxy-4-phenylmethoxybutyl)-5-oxo-3-phenylmethoxy-3a,4,6,6a,7,8,9,10-octahydro-1H-benzo[d][2]benzofuran-3-carboxylate
SMILESCOC(=O)[C@@]1(OCc2ccccc2)OC[C@]23CCCC[C@@H]2CC(=O)[C@@H](C(O)CCCOCc2ccccc2)[C@H]13
InChIInChI=1S/C32H40O7/c1-36-30(35)32(38-21-24-13-6-3-7-14-24)29-28(26(33)16-10-18-37-20-23-11-4-2-5-12-23)27(34)19-25-15-8-9-17-31(25,29)22-39-32/h2-7,11-14,25-26,28-29,33H,8-10,15-22H2,1H3/t25-,26?,28-,29+,31-,32+/m1/s1
InChIKeyVDRURFHNNYRRHA-XDVVQFAOSA-N
XLogP4.84
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.67
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (3S,3aS,4R,6aR,10aR)-4-(1-hydroxy-4-phenylmethoxybutyl)-5-oxo-3-phenylmethoxy-3a,4,6,6a,7,8,9,10-octahydro-1H-benzo[d][2]benzofuran-3-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (3S,3aS,4R,6aR,10aR)-4-(1-hydroxy-4-phenylmethoxybutyl)-5-oxo-3-phenylmethoxy-3a,4,6,6a,7,8,9,10-octahydro-1H-benzo[d][2]benzofuran-3-carboxylate?
The IUPAC name of methyl (3S,3aS,4R,6aR,10aR)-4-(1-hydroxy-4-phenylmethoxybutyl)-5-oxo-3-phenylmethoxy-3a,4,6,6a,7,8,9,10-octahydro-1H-benzo[d][2]benzofuran-3-carboxylate (CID 10792467) is methyl (3S,3aS,4R,6aR,10aR)-4-(1-hydroxy-4-phenylmethoxybutyl)-5-oxo-3-phenylmethoxy-3a,4,6,6a,7,8,9,10-octahydro-1H-benzo[d][2]benzofuran-3-carboxylate.
What is the SMILES notation for methyl (3S,3aS,4R,6aR,10aR)-4-(1-hydroxy-4-phenylmethoxybutyl)-5-oxo-3-phenylmethoxy-3a,4,6,6a,7,8,9,10-octahydro-1H-benzo[d][2]benzofuran-3-carboxylate?
The canonical SMILES for methyl (3S,3aS,4R,6aR,10aR)-4-(1-hydroxy-4-phenylmethoxybutyl)-5-oxo-3-phenylmethoxy-3a,4,6,6a,7,8,9,10-octahydro-1H-benzo[d][2]benzofuran-3-carboxylate is COC(=O)[C@@]1(OCc2ccccc2)OC[C@]23CCCC[C@@H]2CC(=O)[C@@H](C(O)CCCOCc2ccccc2)[C@H]13.
What is the InChIKey of methyl (3S,3aS,4R,6aR,10aR)-4-(1-hydroxy-4-phenylmethoxybutyl)-5-oxo-3-phenylmethoxy-3a,4,6,6a,7,8,9,10-octahydro-1H-benzo[d][2]benzofuran-3-carboxylate?
The InChIKey is VDRURFHNNYRRHA-XDVVQFAOSA-N. The full InChI is InChI=1S/C32H40O7/c1-36-30(35)32(38-21-24-13-6-3-7-14-24)29-28(26(33)16-10-18-37-20-23-11-4-2-5-12-23)27(34)19-25-15-8-9-17-31(25,29)22-39-32/h2-7,11-14,25-26,28-29,33H,8-10,15-22H2,1H3/t25-,26?,28-,29+,31-,32+/m1/s1.
What are the key properties of methyl (3S,3aS,4R,6aR,10aR)-4-(1-hydroxy-4-phenylmethoxybutyl)-5-oxo-3-phenylmethoxy-3a,4,6,6a,7,8,9,10-octahydro-1H-benzo[d][2]benzofuran-3-carboxylate?
methyl (3S,3aS,4R,6aR,10aR)-4-(1-hydroxy-4-phenylmethoxybutyl)-5-oxo-3-phenylmethoxy-3a,4,6,6a,7,8,9,10-octahydro-1H-benzo[d][2]benzofuran-3-carboxylate has a molecular weight of 536.67 g/mol, XLogP of 4.84, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,3aS,4R,6aR,10aR)-4-(1-hydroxy-4-phenylmethoxybutyl)-5-oxo-3-phenylmethoxy-3a,4,6,6a,7,8,9,10-octahydro-1H-benzo[d][2]benzofuran-3-carboxylate is sourced from PubChem (CID 10792467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).