(2S,3S)-3-(3,4-dimethoxyphenyl)-2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-2,3-dihydroinden-1-one

C27H28O7 — CID 71028102

IUPAC(2S,3S)-3-(3,4-dimethoxyphenyl)-2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-2,3-dihydroinden-1-one
SMILESCOc1cc(OC)cc([C@H]2C(=O)c3cc(OC)cc(OC)c3[C@@H]2c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C27H28O7/c1-29-17-9-16(10-18(12-17)30-2)25-24(15-7-8-21(32-4)22(11-15)33-5)26-20(27(25)28)13-19(31-3)14-23(26)34-6/h7-14,24-25H,1-6H3/t24-,25-/m1/s1
InChIKeyZZVCSSJDHGVDCV-JWQCQUIFSA-N
MW464.51 g/mol
LogP4.85
Rot. Bonds8

About (2S,3S)-3-(3,4-dimethoxyphenyl)-2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-2,3-dihydroinden-1-one

(2S,3S)-3-(3,4-dimethoxyphenyl)-2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-2,3-dihydroinden-1-one (PubChem CID 71028102) has the molecular formula C27H28O7 and a molecular weight of 464.51 g/mol. Its IUPAC name is (2S,3S)-3-(3,4-dimethoxyphenyl)-2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name(2S,3S)-3-(3,4-dimethoxyphenyl)-2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-2,3-dihydroinden-1-one
PubChem CID71028102
Molecular FormulaC27H28O7
Molecular Weight464.51 g/mol
Exact Mass464.18
IUPAC Name(2S,3S)-3-(3,4-dimethoxyphenyl)-2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-2,3-dihydroinden-1-one
SMILESCOc1cc(OC)cc([C@H]2C(=O)c3cc(OC)cc(OC)c3[C@@H]2c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C27H28O7/c1-29-17-9-16(10-18(12-17)30-2)25-24(15-7-8-21(32-4)22(11-15)33-5)26-20(27(25)28)13-19(31-3)14-23(26)34-6/h7-14,24-25H,1-6H3/t24-,25-/m1/s1
InChIKeyZZVCSSJDHGVDCV-JWQCQUIFSA-N
XLogP4.85
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(3,4-dimethoxyphenyl)-2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-2,3-dihydroinden-1-one?
The IUPAC name of (2S,3S)-3-(3,4-dimethoxyphenyl)-2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-2,3-dihydroinden-1-one (CID 71028102) is (2S,3S)-3-(3,4-dimethoxyphenyl)-2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-2,3-dihydroinden-1-one.
What is the SMILES notation for (2S,3S)-3-(3,4-dimethoxyphenyl)-2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-2,3-dihydroinden-1-one?
The canonical SMILES for (2S,3S)-3-(3,4-dimethoxyphenyl)-2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-2,3-dihydroinden-1-one is COc1cc(OC)cc([C@H]2C(=O)c3cc(OC)cc(OC)c3[C@@H]2c2ccc(OC)c(OC)c2)c1.
What is the InChIKey of (2S,3S)-3-(3,4-dimethoxyphenyl)-2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-2,3-dihydroinden-1-one?
The InChIKey is ZZVCSSJDHGVDCV-JWQCQUIFSA-N. The full InChI is InChI=1S/C27H28O7/c1-29-17-9-16(10-18(12-17)30-2)25-24(15-7-8-21(32-4)22(11-15)33-5)26-20(27(25)28)13-19(31-3)14-23(26)34-6/h7-14,24-25H,1-6H3/t24-,25-/m1/s1.
What are the key properties of (2S,3S)-3-(3,4-dimethoxyphenyl)-2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-2,3-dihydroinden-1-one?
(2S,3S)-3-(3,4-dimethoxyphenyl)-2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-2,3-dihydroinden-1-one has a molecular weight of 464.51 g/mol, XLogP of 4.85, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(3,4-dimethoxyphenyl)-2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-2,3-dihydroinden-1-one is sourced from PubChem (CID 71028102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).