(2S,3R,4R)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2,3-dimethyl-3,4-dihydro-2H-naphthalen-1-one

C22H26O5 — CID 13228882

IUPAC(2S,3R,4R)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2,3-dimethyl-3,4-dihydro-2H-naphthalen-1-one
SMILESCOc1ccc([C@@H]2c3cc(OC)c(OC)cc3C(=O)[C@@H](C)[C@@H]2C)cc1OC
InChIInChI=1S/C22H26O5/c1-12-13(2)22(23)16-11-20(27-6)19(26-5)10-15(16)21(12)14-7-8-17(24-3)18(9-14)25-4/h7-13,21H,1-6H3/t12-,13-,21+/m0/s1
InChIKeyUCHGPGXURWMCBZ-OYMPBJRDSA-N
MW370.45 g/mol
LogP4.32
Rot. Bonds5

About (2S,3R,4R)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2,3-dimethyl-3,4-dihydro-2H-naphthalen-1-one

(2S,3R,4R)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2,3-dimethyl-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 13228882) has the molecular formula C22H26O5 and a molecular weight of 370.45 g/mol. Its IUPAC name is (2S,3R,4R)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2,3-dimethyl-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name(2S,3R,4R)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2,3-dimethyl-3,4-dihydro-2H-naphthalen-1-one
PubChem CID13228882
Molecular FormulaC22H26O5
Molecular Weight370.45 g/mol
Exact Mass370.18
IUPAC Name(2S,3R,4R)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2,3-dimethyl-3,4-dihydro-2H-naphthalen-1-one
SMILESCOc1ccc([C@@H]2c3cc(OC)c(OC)cc3C(=O)[C@@H](C)[C@@H]2C)cc1OC
InChIInChI=1S/C22H26O5/c1-12-13(2)22(23)16-11-20(27-6)19(26-5)10-15(16)21(12)14-7-8-17(24-3)18(9-14)25-4/h7-13,21H,1-6H3/t12-,13-,21+/m0/s1
InChIKeyUCHGPGXURWMCBZ-OYMPBJRDSA-N
XLogP4.32
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2,3-dimethyl-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of (2S,3R,4R)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2,3-dimethyl-3,4-dihydro-2H-naphthalen-1-one (CID 13228882) is (2S,3R,4R)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2,3-dimethyl-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for (2S,3R,4R)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2,3-dimethyl-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for (2S,3R,4R)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2,3-dimethyl-3,4-dihydro-2H-naphthalen-1-one is COc1ccc([C@@H]2c3cc(OC)c(OC)cc3C(=O)[C@@H](C)[C@@H]2C)cc1OC.
What is the InChIKey of (2S,3R,4R)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2,3-dimethyl-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is UCHGPGXURWMCBZ-OYMPBJRDSA-N. The full InChI is InChI=1S/C22H26O5/c1-12-13(2)22(23)16-11-20(27-6)19(26-5)10-15(16)21(12)14-7-8-17(24-3)18(9-14)25-4/h7-13,21H,1-6H3/t12-,13-,21+/m0/s1.
What are the key properties of (2S,3R,4R)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2,3-dimethyl-3,4-dihydro-2H-naphthalen-1-one?
(2S,3R,4R)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2,3-dimethyl-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 370.45 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2,3-dimethyl-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 13228882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).