(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[(3R)-3-(4-methoxyphenyl)-2,3-dihydro-1H-inden-5-yl]oxane-2,3,4,5-tetrol

C22H26O7 — CID 66919987

IUPAC(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[(3R)-3-(4-methoxyphenyl)-2,3-dihydro-1H-inden-5-yl]oxane-2,3,4,5-tetrol
SMILESCOc1ccc([C@H]2CCc3ccc([C@]4(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc32)cc1
InChIInChI=1S/C22H26O7/c1-28-15-7-3-12(4-8-15)16-9-5-13-2-6-14(10-17(13)16)22(27)21(26)20(25)19(24)18(11-23)29-22/h2-4,6-8,10,16,18-21,23-27H,5,9,11H2,1H3/t16-,18-,19-,20+,21-,22+/m1/s1
InChIKeyLDEJPSVMAAQDQE-MRARYGSRSA-N
MW402.44 g/mol
LogP0.39
Rot. Bonds4

About (2S,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[(3R)-3-(4-methoxyphenyl)-2,3-dihydro-1H-inden-5-yl]oxane-2,3,4,5-tetrol

(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[(3R)-3-(4-methoxyphenyl)-2,3-dihydro-1H-inden-5-yl]oxane-2,3,4,5-tetrol (PubChem CID 66919987) has the molecular formula C22H26O7 and a molecular weight of 402.44 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[(3R)-3-(4-methoxyphenyl)-2,3-dihydro-1H-inden-5-yl]oxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[(3R)-3-(4-methoxyphenyl)-2,3-dihydro-1H-inden-5-yl]oxane-2,3,4,5-tetrol
PubChem CID66919987
Molecular FormulaC22H26O7
Molecular Weight402.44 g/mol
Exact Mass402.17
IUPAC Name(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[(3R)-3-(4-methoxyphenyl)-2,3-dihydro-1H-inden-5-yl]oxane-2,3,4,5-tetrol
SMILESCOc1ccc([C@H]2CCc3ccc([C@]4(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc32)cc1
InChIInChI=1S/C22H26O7/c1-28-15-7-3-12(4-8-15)16-9-5-13-2-6-14(10-17(13)16)22(27)21(26)20(25)19(24)18(11-23)29-22/h2-4,6-8,10,16,18-21,23-27H,5,9,11H2,1H3/t16-,18-,19-,20+,21-,22+/m1/s1
InChIKeyLDEJPSVMAAQDQE-MRARYGSRSA-N
XLogP0.39
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 50.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2S,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[(3R)-3-(4-methoxyphenyl)-2,3-dihydro-1H-inden-5-yl]oxane-2,3,4,5-tetrol with MolForge

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Related Compounds

(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[8-(4-methoxyphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxane-2,3,4,5-tetrol
CID 140560981
(2R,3R,4S,5S,6R)-2-[4-chloro-3-[(2,6-difluoro-4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 140545173
(2R,3R,4S,5S,6R)-2-[4-chloro-3-[(3,5-difluoro-4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 86637430
(1R)-1-(4-methoxyphenyl)-2,3-dihydro-1H-indene
CID 132584955
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-cyclobutyloxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 24952984
(2S,3R,4S,5S,6R)-2-[4-chloro-3-(4-methoxycyclohexyl)oxyphenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 69195545
(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[4-(hydroxymethyl)phenyl]oxane-2,3,4,5-tetrol
CID 174914352
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-cyclopentyloxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 24952636
(3R,4S,5S,6R)-2-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 122415252
6-methoxy-1-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene
CID 15576006
(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-(4-nitrophenyl)oxane-2,3,4,5-tetrol
CID 70461304
1-(4-fluorophenyl)-7-methoxy-1,2,3,4-tetrahydronaphthalene
CID 138972518

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[(3R)-3-(4-methoxyphenyl)-2,3-dihydro-1H-inden-5-yl]oxane-2,3,4,5-tetrol?
The IUPAC name of (2S,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[(3R)-3-(4-methoxyphenyl)-2,3-dihydro-1H-inden-5-yl]oxane-2,3,4,5-tetrol (CID 66919987) is (2S,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[(3R)-3-(4-methoxyphenyl)-2,3-dihydro-1H-inden-5-yl]oxane-2,3,4,5-tetrol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[(3R)-3-(4-methoxyphenyl)-2,3-dihydro-1H-inden-5-yl]oxane-2,3,4,5-tetrol?
The canonical SMILES for (2S,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[(3R)-3-(4-methoxyphenyl)-2,3-dihydro-1H-inden-5-yl]oxane-2,3,4,5-tetrol is COc1ccc([C@H]2CCc3ccc([C@]4(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc32)cc1.
What is the InChIKey of (2S,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[(3R)-3-(4-methoxyphenyl)-2,3-dihydro-1H-inden-5-yl]oxane-2,3,4,5-tetrol?
The InChIKey is LDEJPSVMAAQDQE-MRARYGSRSA-N. The full InChI is InChI=1S/C22H26O7/c1-28-15-7-3-12(4-8-15)16-9-5-13-2-6-14(10-17(13)16)22(27)21(26)20(25)19(24)18(11-23)29-22/h2-4,6-8,10,16,18-21,23-27H,5,9,11H2,1H3/t16-,18-,19-,20+,21-,22+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[(3R)-3-(4-methoxyphenyl)-2,3-dihydro-1H-inden-5-yl]oxane-2,3,4,5-tetrol?
(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[(3R)-3-(4-methoxyphenyl)-2,3-dihydro-1H-inden-5-yl]oxane-2,3,4,5-tetrol has a molecular weight of 402.44 g/mol, XLogP of 0.39, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[(3R)-3-(4-methoxyphenyl)-2,3-dihydro-1H-inden-5-yl]oxane-2,3,4,5-tetrol is sourced from PubChem (CID 66919987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).