(4bS,5S,9bS,10S)-2,3,7,8-tetramethoxy-5,10-bis(4-phenylmethoxyphenyl)-4b,5,9b,10-tetrahydroindeno[2,1-a]indene

C46H42O6 — CID 102036173

IUPAC(4bS,5S,9bS,10S)-2,3,7,8-tetramethoxy-5,10-bis(4-phenylmethoxyphenyl)-4b,5,9b,10-tetrahydroindeno[2,1-a]indene
SMILESCOc1cc2c(cc1OC)[C@@H]1[C@@H](c3ccc(OCc4ccccc4)cc3)c3cc(OC)c(OC)cc3[C@@H]1[C@H]2c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C46H42O6/c1-47-39-23-35-37(25-41(39)49-3)45-44(32-17-21-34(22-18-32)52-28-30-13-9-6-10-14-30)36-24-40(48-2)42(50-4)26-38(36)46(45)43(35)31-15-19-33(20-16-31)51-27-29-11-7-5-8-12-29/h5-26,43-46H,27-28H2,1-4H3/t43-,44-,45+,46+/m0/s1
InChIKeySIBBRQNWCPBEJF-LZCGGXSTSA-N
MW690.84 g/mol
LogP10.04
Rot. Bonds12

About (4bS,5S,9bS,10S)-2,3,7,8-tetramethoxy-5,10-bis(4-phenylmethoxyphenyl)-4b,5,9b,10-tetrahydroindeno[2,1-a]indene

(4bS,5S,9bS,10S)-2,3,7,8-tetramethoxy-5,10-bis(4-phenylmethoxyphenyl)-4b,5,9b,10-tetrahydroindeno[2,1-a]indene (PubChem CID 102036173) has the molecular formula C46H42O6 and a molecular weight of 690.84 g/mol. Its IUPAC name is (4bS,5S,9bS,10S)-2,3,7,8-tetramethoxy-5,10-bis(4-phenylmethoxyphenyl)-4b,5,9b,10-tetrahydroindeno[2,1-a]indene.

Molecular Properties

Compound Name(4bS,5S,9bS,10S)-2,3,7,8-tetramethoxy-5,10-bis(4-phenylmethoxyphenyl)-4b,5,9b,10-tetrahydroindeno[2,1-a]indene
PubChem CID102036173
Molecular FormulaC46H42O6
Molecular Weight690.84 g/mol
Exact Mass690.30
IUPAC Name(4bS,5S,9bS,10S)-2,3,7,8-tetramethoxy-5,10-bis(4-phenylmethoxyphenyl)-4b,5,9b,10-tetrahydroindeno[2,1-a]indene
SMILESCOc1cc2c(cc1OC)[C@@H]1[C@@H](c3ccc(OCc4ccccc4)cc3)c3cc(OC)c(OC)cc3[C@@H]1[C@H]2c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C46H42O6/c1-47-39-23-35-37(25-41(39)49-3)45-44(32-17-21-34(22-18-32)52-28-30-13-9-6-10-14-30)36-24-40(48-2)42(50-4)26-38(36)46(45)43(35)31-15-19-33(20-16-31)51-27-29-11-7-5-8-12-29/h5-26,43-46H,27-28H2,1-4H3/t43-,44-,45+,46+/m0/s1
InChIKeySIBBRQNWCPBEJF-LZCGGXSTSA-N
XLogP10.04
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.84
LogP ≤ 510.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4bS,5S,9bS,10S)-2,3,7,8-tetramethoxy-5,10-bis(4-phenylmethoxyphenyl)-4b,5,9b,10-tetrahydroindeno[2,1-a]indene with MolForge

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Related Compounds

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(2R,3R)-2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-3-(4-phenylmethoxyphenyl)-2,3-dihydroinden-1-one
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Frequently Asked Questions

What is the IUPAC name of (4bS,5S,9bS,10S)-2,3,7,8-tetramethoxy-5,10-bis(4-phenylmethoxyphenyl)-4b,5,9b,10-tetrahydroindeno[2,1-a]indene?
The IUPAC name of (4bS,5S,9bS,10S)-2,3,7,8-tetramethoxy-5,10-bis(4-phenylmethoxyphenyl)-4b,5,9b,10-tetrahydroindeno[2,1-a]indene (CID 102036173) is (4bS,5S,9bS,10S)-2,3,7,8-tetramethoxy-5,10-bis(4-phenylmethoxyphenyl)-4b,5,9b,10-tetrahydroindeno[2,1-a]indene.
What is the SMILES notation for (4bS,5S,9bS,10S)-2,3,7,8-tetramethoxy-5,10-bis(4-phenylmethoxyphenyl)-4b,5,9b,10-tetrahydroindeno[2,1-a]indene?
The canonical SMILES for (4bS,5S,9bS,10S)-2,3,7,8-tetramethoxy-5,10-bis(4-phenylmethoxyphenyl)-4b,5,9b,10-tetrahydroindeno[2,1-a]indene is COc1cc2c(cc1OC)[C@@H]1[C@@H](c3ccc(OCc4ccccc4)cc3)c3cc(OC)c(OC)cc3[C@@H]1[C@H]2c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of (4bS,5S,9bS,10S)-2,3,7,8-tetramethoxy-5,10-bis(4-phenylmethoxyphenyl)-4b,5,9b,10-tetrahydroindeno[2,1-a]indene?
The InChIKey is SIBBRQNWCPBEJF-LZCGGXSTSA-N. The full InChI is InChI=1S/C46H42O6/c1-47-39-23-35-37(25-41(39)49-3)45-44(32-17-21-34(22-18-32)52-28-30-13-9-6-10-14-30)36-24-40(48-2)42(50-4)26-38(36)46(45)43(35)31-15-19-33(20-16-31)51-27-29-11-7-5-8-12-29/h5-26,43-46H,27-28H2,1-4H3/t43-,44-,45+,46+/m0/s1.
What are the key properties of (4bS,5S,9bS,10S)-2,3,7,8-tetramethoxy-5,10-bis(4-phenylmethoxyphenyl)-4b,5,9b,10-tetrahydroindeno[2,1-a]indene?
(4bS,5S,9bS,10S)-2,3,7,8-tetramethoxy-5,10-bis(4-phenylmethoxyphenyl)-4b,5,9b,10-tetrahydroindeno[2,1-a]indene has a molecular weight of 690.84 g/mol, XLogP of 10.04, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4bS,5S,9bS,10S)-2,3,7,8-tetramethoxy-5,10-bis(4-phenylmethoxyphenyl)-4b,5,9b,10-tetrahydroindeno[2,1-a]indene is sourced from PubChem (CID 102036173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).