(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[8-(4-methoxyphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxane-2,3,4,5-tetrol

C23H28O7 — CID 140560981

IUPAC(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[8-(4-methoxyphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxane-2,3,4,5-tetrol
SMILESCOc1ccc(C2CCCc3ccc([C@@]4(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc32)cc1
InChIInChI=1S/C23H28O7/c1-29-16-9-6-14(7-10-16)17-4-2-3-13-5-8-15(11-18(13)17)23(28)22(27)21(26)20(25)19(12-24)30-23/h5-11,17,19-22,24-28H,2-4,12H2,1H3/t17?,19-,20-,21+,22-,23-/m1/s1
InChIKeyHIIWQVXIFROHBD-MXKXIPCASA-N
MW416.47 g/mol
LogP0.78
Rot. Bonds4

About (2R,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[8-(4-methoxyphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxane-2,3,4,5-tetrol

(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[8-(4-methoxyphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxane-2,3,4,5-tetrol (PubChem CID 140560981) has the molecular formula C23H28O7 and a molecular weight of 416.47 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[8-(4-methoxyphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[8-(4-methoxyphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxane-2,3,4,5-tetrol
PubChem CID140560981
Molecular FormulaC23H28O7
Molecular Weight416.47 g/mol
Exact Mass416.18
IUPAC Name(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[8-(4-methoxyphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxane-2,3,4,5-tetrol
SMILESCOc1ccc(C2CCCc3ccc([C@@]4(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc32)cc1
InChIInChI=1S/C23H28O7/c1-29-16-9-6-14(7-10-16)17-4-2-3-13-5-8-15(11-18(13)17)23(28)22(27)21(26)20(25)19(12-24)30-23/h5-11,17,19-22,24-28H,2-4,12H2,1H3/t17?,19-,20-,21+,22-,23-/m1/s1
InChIKeyHIIWQVXIFROHBD-MXKXIPCASA-N
XLogP0.78
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 50.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2R,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[8-(4-methoxyphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxane-2,3,4,5-tetrol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[8-(4-methoxyphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxane-2,3,4,5-tetrol?
The IUPAC name of (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) is (2R,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[8-(4-methoxyphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxane-2,3,4,5-tetrol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[8-(4-methoxyphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxane-2,3,4,5-tetrol?
The canonical SMILES for (2R,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[8-(4-methoxyphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxane-2,3,4,5-tetrol is COc1ccc(C2CCCc3ccc([C@@]4(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc32)cc1.
What is the InChIKey of (2R,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[8-(4-methoxyphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxane-2,3,4,5-tetrol?
The InChIKey is HIIWQVXIFROHBD-MXKXIPCASA-N. The full InChI is InChI=1S/C23H28O7/c1-29-16-9-6-14(7-10-16)17-4-2-3-13-5-8-15(11-18(13)17)23(28)22(27)21(26)20(25)19(12-24)30-23/h5-11,17,19-22,24-28H,2-4,12H2,1H3/t17?,19-,20-,21+,22-,23-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[8-(4-methoxyphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxane-2,3,4,5-tetrol?
(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[8-(4-methoxyphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxane-2,3,4,5-tetrol has a molecular weight of 416.47 g/mol, XLogP of 0.78, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[8-(4-methoxyphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxane-2,3,4,5-tetrol is sourced from PubChem (CID 140560981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).