(2S,3S)-3-[(2R,3R)-3-(3,5-dimethoxyphenyl)-6-methoxy-2-(4-methoxyphenyl)-2,3,7,7a-tetrahydro-1-benzofuran-4-yl]-6-methoxy-2-(4-methoxyphenyl)-4-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1-benzofuran

C49H50O9 — CID 59611718

IUPAC(2S,3S)-3-[(2R,3R)-3-(3,5-dimethoxyphenyl)-6-methoxy-2-(4-methoxyphenyl)-2,3,7,7a-tetrahydro-1-benzofuran-4-yl]-6-methoxy-2-(4-methoxyphenyl)-4-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1-benzofuran
SMILESCOC1=CC([C@H]2c3c(CCc4ccc(OC)cc4)cc(OC)cc3O[C@@H]2c2ccc(OC)cc2)=C2C(C1)O[C@@H](c1ccc(OC)cc1)[C@@H]2c1cc(OC)cc(OC)c1
InChIInChI=1S/C49H50O9/c1-50-34-16-9-29(10-17-34)8-11-32-22-39(55-6)27-42-44(32)47(49(57-42)31-14-20-36(52-3)21-15-31)41-26-40(56-7)28-43-46(41)45(33-23-37(53-4)25-38(24-33)54-5)48(58-43)30-12-18-35(51-2)19-13-30/h9-10,12-27,43,45,47-49H,8,11,28H2,1-7H3/t43?,45-,47+,48+,49-/m1/s1
InChIKeyYPHABADXESXKHJ-LHANMILOSA-N
MW782.93 g/mol
LogP9.90
Rot. Bonds14

About (2S,3S)-3-[(2R,3R)-3-(3,5-dimethoxyphenyl)-6-methoxy-2-(4-methoxyphenyl)-2,3,7,7a-tetrahydro-1-benzofuran-4-yl]-6-methoxy-2-(4-methoxyphenyl)-4-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1-benzofuran

(2S,3S)-3-[(2R,3R)-3-(3,5-dimethoxyphenyl)-6-methoxy-2-(4-methoxyphenyl)-2,3,7,7a-tetrahydro-1-benzofuran-4-yl]-6-methoxy-2-(4-methoxyphenyl)-4-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1-benzofuran (PubChem CID 59611718) has the molecular formula C49H50O9 and a molecular weight of 782.93 g/mol. Its IUPAC name is (2S,3S)-3-[(2R,3R)-3-(3,5-dimethoxyphenyl)-6-methoxy-2-(4-methoxyphenyl)-2,3,7,7a-tetrahydro-1-benzofuran-4-yl]-6-methoxy-2-(4-methoxyphenyl)-4-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name(2S,3S)-3-[(2R,3R)-3-(3,5-dimethoxyphenyl)-6-methoxy-2-(4-methoxyphenyl)-2,3,7,7a-tetrahydro-1-benzofuran-4-yl]-6-methoxy-2-(4-methoxyphenyl)-4-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1-benzofuran
PubChem CID59611718
Molecular FormulaC49H50O9
Molecular Weight782.93 g/mol
Exact Mass782.35
IUPAC Name(2S,3S)-3-[(2R,3R)-3-(3,5-dimethoxyphenyl)-6-methoxy-2-(4-methoxyphenyl)-2,3,7,7a-tetrahydro-1-benzofuran-4-yl]-6-methoxy-2-(4-methoxyphenyl)-4-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1-benzofuran
SMILESCOC1=CC([C@H]2c3c(CCc4ccc(OC)cc4)cc(OC)cc3O[C@@H]2c2ccc(OC)cc2)=C2C(C1)O[C@@H](c1ccc(OC)cc1)[C@@H]2c1cc(OC)cc(OC)c1
InChIInChI=1S/C49H50O9/c1-50-34-16-9-29(10-17-34)8-11-32-22-39(55-6)27-42-44(32)47(49(57-42)31-14-20-36(52-3)21-15-31)41-26-40(56-7)28-43-46(41)45(33-23-37(53-4)25-38(24-33)54-5)48(58-43)30-12-18-35(51-2)19-13-30/h9-10,12-27,43,45,47-49H,8,11,28H2,1-7H3/t43?,45-,47+,48+,49-/m1/s1
InChIKeyYPHABADXESXKHJ-LHANMILOSA-N
XLogP9.90
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.93
LogP ≤ 59.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (2S,3S)-3-[(2R,3R)-3-(3,5-dimethoxyphenyl)-6-methoxy-2-(4-methoxyphenyl)-2,3,7,7a-tetrahydro-1-benzofuran-4-yl]-6-methoxy-2-(4-methoxyphenyl)-4-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1-benzofuran with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[(2R,3R)-3-(3,5-dimethoxyphenyl)-6-methoxy-2-(4-methoxyphenyl)-2,3,7,7a-tetrahydro-1-benzofuran-4-yl]-6-methoxy-2-(4-methoxyphenyl)-4-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1-benzofuran?
The IUPAC name of (2S,3S)-3-[(2R,3R)-3-(3,5-dimethoxyphenyl)-6-methoxy-2-(4-methoxyphenyl)-2,3,7,7a-tetrahydro-1-benzofuran-4-yl]-6-methoxy-2-(4-methoxyphenyl)-4-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1-benzofuran (CID 59611718) is (2S,3S)-3-[(2R,3R)-3-(3,5-dimethoxyphenyl)-6-methoxy-2-(4-methoxyphenyl)-2,3,7,7a-tetrahydro-1-benzofuran-4-yl]-6-methoxy-2-(4-methoxyphenyl)-4-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1-benzofuran.
What is the SMILES notation for (2S,3S)-3-[(2R,3R)-3-(3,5-dimethoxyphenyl)-6-methoxy-2-(4-methoxyphenyl)-2,3,7,7a-tetrahydro-1-benzofuran-4-yl]-6-methoxy-2-(4-methoxyphenyl)-4-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1-benzofuran?
The canonical SMILES for (2S,3S)-3-[(2R,3R)-3-(3,5-dimethoxyphenyl)-6-methoxy-2-(4-methoxyphenyl)-2,3,7,7a-tetrahydro-1-benzofuran-4-yl]-6-methoxy-2-(4-methoxyphenyl)-4-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1-benzofuran is COC1=CC([C@H]2c3c(CCc4ccc(OC)cc4)cc(OC)cc3O[C@@H]2c2ccc(OC)cc2)=C2C(C1)O[C@@H](c1ccc(OC)cc1)[C@@H]2c1cc(OC)cc(OC)c1.
What is the InChIKey of (2S,3S)-3-[(2R,3R)-3-(3,5-dimethoxyphenyl)-6-methoxy-2-(4-methoxyphenyl)-2,3,7,7a-tetrahydro-1-benzofuran-4-yl]-6-methoxy-2-(4-methoxyphenyl)-4-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1-benzofuran?
The InChIKey is YPHABADXESXKHJ-LHANMILOSA-N. The full InChI is InChI=1S/C49H50O9/c1-50-34-16-9-29(10-17-34)8-11-32-22-39(55-6)27-42-44(32)47(49(57-42)31-14-20-36(52-3)21-15-31)41-26-40(56-7)28-43-46(41)45(33-23-37(53-4)25-38(24-33)54-5)48(58-43)30-12-18-35(51-2)19-13-30/h9-10,12-27,43,45,47-49H,8,11,28H2,1-7H3/t43?,45-,47+,48+,49-/m1/s1.
What are the key properties of (2S,3S)-3-[(2R,3R)-3-(3,5-dimethoxyphenyl)-6-methoxy-2-(4-methoxyphenyl)-2,3,7,7a-tetrahydro-1-benzofuran-4-yl]-6-methoxy-2-(4-methoxyphenyl)-4-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1-benzofuran?
(2S,3S)-3-[(2R,3R)-3-(3,5-dimethoxyphenyl)-6-methoxy-2-(4-methoxyphenyl)-2,3,7,7a-tetrahydro-1-benzofuran-4-yl]-6-methoxy-2-(4-methoxyphenyl)-4-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1-benzofuran has a molecular weight of 782.93 g/mol, XLogP of 9.90, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[(2R,3R)-3-(3,5-dimethoxyphenyl)-6-methoxy-2-(4-methoxyphenyl)-2,3,7,7a-tetrahydro-1-benzofuran-4-yl]-6-methoxy-2-(4-methoxyphenyl)-4-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 59611718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).