[(1S,3aS,5aS,6R,7S,8S,9R,9aS,9bR)-6,7,8,9-tetrakis(phenylmethoxy)-1,2,3a,5a,6,7,8,9,9a,9b-decahydrobenzo[e][1]benzofuran-1-yl] acetate

C42H44O7 — CID 102309358

IUPAC[(1S,3aS,5aS,6R,7S,8S,9R,9aS,9bR)-6,7,8,9-tetrakis(phenylmethoxy)-1,2,3a,5a,6,7,8,9,9a,9b-decahydrobenzo[e][1]benzofuran-1-yl] acetate
SMILESCC(=O)O[C@@H]1CO[C@H]2C=C[C@@H]3[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@@H]3[C@H]21
InChIInChI=1S/C42H44O7/c1-29(43)49-36-28-44-35-23-22-34-37(38(35)36)40(46-25-31-16-8-3-9-17-31)42(48-27-33-20-12-5-13-21-33)41(47-26-32-18-10-4-11-19-32)39(34)45-24-30-14-6-2-7-15-30/h2-23,34-42H,24-28H2,1H3/t34-,35-,36+,37-,38+,39+,40+,41-,42-/m0/s1
InChIKeyMDKFLJJMMCMQAX-LHUABDELSA-N
MW660.81 g/mol
LogP7.09
Rot. Bonds13

About [(1S,3aS,5aS,6R,7S,8S,9R,9aS,9bR)-6,7,8,9-tetrakis(phenylmethoxy)-1,2,3a,5a,6,7,8,9,9a,9b-decahydrobenzo[e][1]benzofuran-1-yl] acetate

[(1S,3aS,5aS,6R,7S,8S,9R,9aS,9bR)-6,7,8,9-tetrakis(phenylmethoxy)-1,2,3a,5a,6,7,8,9,9a,9b-decahydrobenzo[e][1]benzofuran-1-yl] acetate (PubChem CID 102309358) has the molecular formula C42H44O7 and a molecular weight of 660.81 g/mol. Its IUPAC name is [(1S,3aS,5aS,6R,7S,8S,9R,9aS,9bR)-6,7,8,9-tetrakis(phenylmethoxy)-1,2,3a,5a,6,7,8,9,9a,9b-decahydrobenzo[e][1]benzofuran-1-yl] acetate.

Molecular Properties

Compound Name[(1S,3aS,5aS,6R,7S,8S,9R,9aS,9bR)-6,7,8,9-tetrakis(phenylmethoxy)-1,2,3a,5a,6,7,8,9,9a,9b-decahydrobenzo[e][1]benzofuran-1-yl] acetate
PubChem CID102309358
Molecular FormulaC42H44O7
Molecular Weight660.81 g/mol
Exact Mass660.31
IUPAC Name[(1S,3aS,5aS,6R,7S,8S,9R,9aS,9bR)-6,7,8,9-tetrakis(phenylmethoxy)-1,2,3a,5a,6,7,8,9,9a,9b-decahydrobenzo[e][1]benzofuran-1-yl] acetate
SMILESCC(=O)O[C@@H]1CO[C@H]2C=C[C@@H]3[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@@H]3[C@H]21
InChIInChI=1S/C42H44O7/c1-29(43)49-36-28-44-35-23-22-34-37(38(35)36)40(46-25-31-16-8-3-9-17-31)42(48-27-33-20-12-5-13-21-33)41(47-26-32-18-10-4-11-19-32)39(34)45-24-30-14-6-2-7-15-30/h2-23,34-42H,24-28H2,1H3/t34-,35-,36+,37-,38+,39+,40+,41-,42-/m0/s1
InChIKeyMDKFLJJMMCMQAX-LHUABDELSA-N
XLogP7.09
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.81
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,3aS,5aS,6R,7S,8S,9R,9aS,9bR)-6,7,8,9-tetrakis(phenylmethoxy)-1,2,3a,5a,6,7,8,9,9a,9b-decahydrobenzo[e][1]benzofuran-1-yl] acetate 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

[3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate
CID 73019389
[(1R,4R,5S,6S)-4,5,6-tris(phenylmethoxy)cyclohex-2-en-1-yl] acetate
CID 11396973
[(3R)-3-phenylmethoxyoxolan-2-yl] acetate
CID 134857022
[(2R,3S,4R,5R,6R)-2,6-diacetyloxy-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 11754556
[(2R,3S,4R,5S,6R)-4,5,6-tris(phenylmethoxy)-2-phenylsulfanyloxepan-3-yl] acetate
CID 11570600
[(2S,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate
CID 100921481
[(1S,2R,3R,4S,5R,6S)-3-hydroxy-2,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] acetate
CID 10674783
[(2R,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate
CID 100921480
[(1R,2R,3S,4R,5R)-4-acetyloxy-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate
CID 14033686
[(1R,4Z,6R,7S,8S)-6,7,8-tris(phenylmethoxy)cyclooct-4-en-1-yl] acetate
CID 10844304
[(3S,4S,5R,6R)-4,5-diacetyloxy-6-(2-phenylmethoxyethoxy)oxan-3-yl] acetate
CID 10960569
[3-acetyloxy-2-[4,5-diacetyloxy-6-(4,5,6-triacetyloxyoxan-3-yl)oxyoxan-3-yl]oxy-5-phenylmethoxyoxan-4-yl] acetate
CID 162876511

Frequently Asked Questions

What is the IUPAC name of [(1S,3aS,5aS,6R,7S,8S,9R,9aS,9bR)-6,7,8,9-tetrakis(phenylmethoxy)-1,2,3a,5a,6,7,8,9,9a,9b-decahydrobenzo[e][1]benzofuran-1-yl] acetate?
The IUPAC name of [(1S,3aS,5aS,6R,7S,8S,9R,9aS,9bR)-6,7,8,9-tetrakis(phenylmethoxy)-1,2,3a,5a,6,7,8,9,9a,9b-decahydrobenzo[e][1]benzofuran-1-yl] acetate (CID 102309358) is [(1S,3aS,5aS,6R,7S,8S,9R,9aS,9bR)-6,7,8,9-tetrakis(phenylmethoxy)-1,2,3a,5a,6,7,8,9,9a,9b-decahydrobenzo[e][1]benzofuran-1-yl] acetate.
What is the SMILES notation for [(1S,3aS,5aS,6R,7S,8S,9R,9aS,9bR)-6,7,8,9-tetrakis(phenylmethoxy)-1,2,3a,5a,6,7,8,9,9a,9b-decahydrobenzo[e][1]benzofuran-1-yl] acetate?
The canonical SMILES for [(1S,3aS,5aS,6R,7S,8S,9R,9aS,9bR)-6,7,8,9-tetrakis(phenylmethoxy)-1,2,3a,5a,6,7,8,9,9a,9b-decahydrobenzo[e][1]benzofuran-1-yl] acetate is CC(=O)O[C@@H]1CO[C@H]2C=C[C@@H]3[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@@H]3[C@H]21.
What is the InChIKey of [(1S,3aS,5aS,6R,7S,8S,9R,9aS,9bR)-6,7,8,9-tetrakis(phenylmethoxy)-1,2,3a,5a,6,7,8,9,9a,9b-decahydrobenzo[e][1]benzofuran-1-yl] acetate?
The InChIKey is MDKFLJJMMCMQAX-LHUABDELSA-N. The full InChI is InChI=1S/C42H44O7/c1-29(43)49-36-28-44-35-23-22-34-37(38(35)36)40(46-25-31-16-8-3-9-17-31)42(48-27-33-20-12-5-13-21-33)41(47-26-32-18-10-4-11-19-32)39(34)45-24-30-14-6-2-7-15-30/h2-23,34-42H,24-28H2,1H3/t34-,35-,36+,37-,38+,39+,40+,41-,42-/m0/s1.
What are the key properties of [(1S,3aS,5aS,6R,7S,8S,9R,9aS,9bR)-6,7,8,9-tetrakis(phenylmethoxy)-1,2,3a,5a,6,7,8,9,9a,9b-decahydrobenzo[e][1]benzofuran-1-yl] acetate?
[(1S,3aS,5aS,6R,7S,8S,9R,9aS,9bR)-6,7,8,9-tetrakis(phenylmethoxy)-1,2,3a,5a,6,7,8,9,9a,9b-decahydrobenzo[e][1]benzofuran-1-yl] acetate has a molecular weight of 660.81 g/mol, XLogP of 7.09, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3aS,5aS,6R,7S,8S,9R,9aS,9bR)-6,7,8,9-tetrakis(phenylmethoxy)-1,2,3a,5a,6,7,8,9,9a,9b-decahydrobenzo[e][1]benzofuran-1-yl] acetate is sourced from PubChem (CID 102309358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).