(2S,3R,4R,5S,6S)-2-[7-bromo-6-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-methoxyoxane-3,4,5-triol

C23H27BrO6 — CID 71110713

IUPAC(2S,3R,4R,5S,6S)-2-[7-bromo-6-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-methoxyoxane-3,4,5-triol
SMILESCOc1ccc(Cc2cc([C@@H]3O[C@H](OC)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Br)CCC3)cc1
InChIInChI=1S/C23H27BrO6/c1-28-14-8-6-12(7-9-14)10-13-11-17(15-4-3-5-16(15)18(13)24)22-20(26)19(25)21(27)23(29-2)30-22/h6-9,11,19-23,25-27H,3-5,10H2,1-2H3/t19-,20-,21+,22+,23+/m1/s1
InChIKeyVEVAVSKBYUVWDH-VROINQGHSA-N
MW479.37 g/mol
LogP2.66
Rot. Bonds5

About (2S,3R,4R,5S,6S)-2-[7-bromo-6-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-methoxyoxane-3,4,5-triol

(2S,3R,4R,5S,6S)-2-[7-bromo-6-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-methoxyoxane-3,4,5-triol (PubChem CID 71110713) has the molecular formula C23H27BrO6 and a molecular weight of 479.37 g/mol. Its IUPAC name is (2S,3R,4R,5S,6S)-2-[7-bromo-6-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-methoxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6S)-2-[7-bromo-6-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-methoxyoxane-3,4,5-triol
PubChem CID71110713
Molecular FormulaC23H27BrO6
Molecular Weight479.37 g/mol
Exact Mass478.10
IUPAC Name(2S,3R,4R,5S,6S)-2-[7-bromo-6-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-methoxyoxane-3,4,5-triol
SMILESCOc1ccc(Cc2cc([C@@H]3O[C@H](OC)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Br)CCC3)cc1
InChIInChI=1S/C23H27BrO6/c1-28-14-8-6-12(7-9-14)10-13-11-17(15-4-3-5-16(15)18(13)24)22-20(26)19(25)21(27)23(29-2)30-22/h6-9,11,19-23,25-27H,3-5,10H2,1-2H3/t19-,20-,21+,22+,23+/m1/s1
InChIKeyVEVAVSKBYUVWDH-VROINQGHSA-N
XLogP2.66
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.37
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4R,5S,6S)-2-[7-bromo-6-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-methoxyoxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6S)-2-[7-bromo-6-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-methoxyoxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6S)-2-[7-bromo-6-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-methoxyoxane-3,4,5-triol (CID 71110713) is (2S,3R,4R,5S,6S)-2-[7-bromo-6-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-methoxyoxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6S)-2-[7-bromo-6-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-methoxyoxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6S)-2-[7-bromo-6-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-methoxyoxane-3,4,5-triol is COc1ccc(Cc2cc([C@@H]3O[C@H](OC)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Br)CCC3)cc1.
What is the InChIKey of (2S,3R,4R,5S,6S)-2-[7-bromo-6-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-methoxyoxane-3,4,5-triol?
The InChIKey is VEVAVSKBYUVWDH-VROINQGHSA-N. The full InChI is InChI=1S/C23H27BrO6/c1-28-14-8-6-12(7-9-14)10-13-11-17(15-4-3-5-16(15)18(13)24)22-20(26)19(25)21(27)23(29-2)30-22/h6-9,11,19-23,25-27H,3-5,10H2,1-2H3/t19-,20-,21+,22+,23+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6S)-2-[7-bromo-6-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-methoxyoxane-3,4,5-triol?
(2S,3R,4R,5S,6S)-2-[7-bromo-6-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-methoxyoxane-3,4,5-triol has a molecular weight of 479.37 g/mol, XLogP of 2.66, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6S)-2-[7-bromo-6-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-methoxyoxane-3,4,5-triol is sourced from PubChem (CID 71110713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).