(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[1-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxane-3,4,5-triol

C25H29F3O5 — CID 137385823

IUPAC(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[1-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxane-3,4,5-triol
SMILESCc1c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(Cc2ccc(C(F)(F)F)cc2)c2c1CCCC2
InChIInChI=1S/C25H29F3O5/c1-13-17-4-2-3-5-18(17)15(10-14-6-8-16(9-7-14)25(26,27)28)11-19(13)24-23(32)22(31)21(30)20(12-29)33-24/h6-9,11,20-24,29-32H,2-5,10,12H2,1H3/t20-,21-,22+,23-,24+/m1/s1
InChIKeyXDTRBEGSEOUZQA-SJSRKZJXSA-N
MW466.50 g/mol
LogP3.00
Rot. Bonds4

About (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[1-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxane-3,4,5-triol

(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[1-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxane-3,4,5-triol (PubChem CID 137385823) has the molecular formula C25H29F3O5 and a molecular weight of 466.50 g/mol. Its IUPAC name is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[1-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[1-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxane-3,4,5-triol
PubChem CID137385823
Molecular FormulaC25H29F3O5
Molecular Weight466.50 g/mol
Exact Mass466.20
IUPAC Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[1-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxane-3,4,5-triol
SMILESCc1c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(Cc2ccc(C(F)(F)F)cc2)c2c1CCCC2
InChIInChI=1S/C25H29F3O5/c1-13-17-4-2-3-5-18(17)15(10-14-6-8-16(9-7-14)25(26,27)28)11-19(13)24-23(32)22(31)21(30)20(12-29)33-24/h6-9,11,20-24,29-32H,2-5,10,12H2,1H3/t20-,21-,22+,23-,24+/m1/s1
InChIKeyXDTRBEGSEOUZQA-SJSRKZJXSA-N
XLogP3.00
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[1-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[1-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[1-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxane-3,4,5-triol (CID 137385823) is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[1-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[1-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[1-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxane-3,4,5-triol is Cc1c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(Cc2ccc(C(F)(F)F)cc2)c2c1CCCC2.
What is the InChIKey of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[1-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxane-3,4,5-triol?
The InChIKey is XDTRBEGSEOUZQA-SJSRKZJXSA-N. The full InChI is InChI=1S/C25H29F3O5/c1-13-17-4-2-3-5-18(17)15(10-14-6-8-16(9-7-14)25(26,27)28)11-19(13)24-23(32)22(31)21(30)20(12-29)33-24/h6-9,11,20-24,29-32H,2-5,10,12H2,1H3/t20-,21-,22+,23-,24+/m1/s1.
What are the key properties of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[1-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxane-3,4,5-triol?
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[1-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxane-3,4,5-triol has a molecular weight of 466.50 g/mol, XLogP of 3.00, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[1-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxane-3,4,5-triol is sourced from PubChem (CID 137385823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).