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

C26H34O5 — CID 85473013

IUPAC(2S,3R,4R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2C)CCCC3)cc1
InChIInChI=1S/C26H34O5/c1-3-16-8-10-17(11-9-16)12-18-13-21(20-7-5-4-6-19(20)15(18)2)26-25(30)24(29)23(28)22(14-27)31-26/h8-11,13,22-30H,3-7,12,14H2,1-2H3/t22-,23-,24+,25-,26+/m1/s1
InChIKeyRFBRRXRFMKJCAK-RTJMFUJLSA-N
MW426.55 g/mol
LogP2.54
Rot. Bonds5

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

(2S,3R,4R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 85473013) has the molecular formula C26H34O5 and a molecular weight of 426.55 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID85473013
Molecular FormulaC26H34O5
Molecular Weight426.55 g/mol
Exact Mass426.24
IUPAC Name(2S,3R,4R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2C)CCCC3)cc1
InChIInChI=1S/C26H34O5/c1-3-16-8-10-17(11-9-16)12-18-13-21(20-7-5-4-6-19(20)15(18)2)26-25(30)24(29)23(28)22(14-27)31-26/h8-11,13,22-30H,3-7,12,14H2,1-2H3/t22-,23-,24+,25-,26+/m1/s1
InChIKeyRFBRRXRFMKJCAK-RTJMFUJLSA-N
XLogP2.54
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 85473013) is (2S,3R,4R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2C)CCCC3)cc1.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is RFBRRXRFMKJCAK-RTJMFUJLSA-N. The full InChI is InChI=1S/C26H34O5/c1-3-16-8-10-17(11-9-16)12-18-13-21(20-7-5-4-6-19(20)15(18)2)26-25(30)24(29)23(28)22(14-27)31-26/h8-11,13,22-30H,3-7,12,14H2,1-2H3/t22-,23-,24+,25-,26+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 426.55 g/mol, XLogP of 2.54, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 85473013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).