(2S,3R,4S,5S,6R)-2-[[(6S,7S,8S)-6-hydroxy-8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-7,8-dihydro-5H-naphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C26H34O12 — CID 57393825

IUPAC(2S,3R,4S,5S,6R)-2-[[(6S,7S,8S)-6-hydroxy-8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-7,8-dihydro-5H-naphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1cc([C@H]2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)cc3C[C@@](O)(CO)[C@@H]2CO)ccc1O
InChIInChI=1S/C26H34O12/c1-35-17-5-12(3-4-16(17)30)21-14-7-19(37-25-24(33)23(32)22(31)20(10-28)38-25)18(36-2)6-13(14)8-26(34,11-29)15(21)9-27/h3-7,15,20-25,27-34H,8-11H2,1-2H3/t15-,20-,21+,22-,23+,24-,25-,26-/m1/s1
InChIKeyWDTFNYPORMFVPG-MNAFQOMLSA-N
MW538.55 g/mol
LogP-1.39
Rot. Bonds8

About (2S,3R,4S,5S,6R)-2-[[(6S,7S,8S)-6-hydroxy-8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-7,8-dihydro-5H-naphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[[(6S,7S,8S)-6-hydroxy-8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-7,8-dihydro-5H-naphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 57393825) has the molecular formula C26H34O12 and a molecular weight of 538.55 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[[(6S,7S,8S)-6-hydroxy-8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-7,8-dihydro-5H-naphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[[(6S,7S,8S)-6-hydroxy-8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-7,8-dihydro-5H-naphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID57393825
Molecular FormulaC26H34O12
Molecular Weight538.55 g/mol
Exact Mass538.21
IUPAC Name(2S,3R,4S,5S,6R)-2-[[(6S,7S,8S)-6-hydroxy-8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-7,8-dihydro-5H-naphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1cc([C@H]2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)cc3C[C@@](O)(CO)[C@@H]2CO)ccc1O
InChIInChI=1S/C26H34O12/c1-35-17-5-12(3-4-16(17)30)21-14-7-19(37-25-24(33)23(32)22(31)20(10-28)38-25)18(36-2)6-13(14)8-26(34,11-29)15(21)9-27/h3-7,15,20-25,27-34H,8-11H2,1-2H3/t15-,20-,21+,22-,23+,24-,25-,26-/m1/s1
InChIKeyWDTFNYPORMFVPG-MNAFQOMLSA-N
XLogP-1.39
TPSA198.76 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500538.55
LogP ≤ 5-1.39
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze (2S,3R,4S,5S,6R)-2-[[(6S,7S,8S)-6-hydroxy-8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-7,8-dihydro-5H-naphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[[(6S,7S,8S)-6-hydroxy-8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-7,8-dihydro-5H-naphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[[(6S,7S,8S)-6-hydroxy-8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-7,8-dihydro-5H-naphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 57393825) is (2S,3R,4S,5S,6R)-2-[[(6S,7S,8S)-6-hydroxy-8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-7,8-dihydro-5H-naphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[[(6S,7S,8S)-6-hydroxy-8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-7,8-dihydro-5H-naphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[[(6S,7S,8S)-6-hydroxy-8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-7,8-dihydro-5H-naphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is COc1cc([C@H]2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)cc3C[C@@](O)(CO)[C@@H]2CO)ccc1O.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[[(6S,7S,8S)-6-hydroxy-8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-7,8-dihydro-5H-naphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is WDTFNYPORMFVPG-MNAFQOMLSA-N. The full InChI is InChI=1S/C26H34O12/c1-35-17-5-12(3-4-16(17)30)21-14-7-19(37-25-24(33)23(32)22(31)20(10-28)38-25)18(36-2)6-13(14)8-26(34,11-29)15(21)9-27/h3-7,15,20-25,27-34H,8-11H2,1-2H3/t15-,20-,21+,22-,23+,24-,25-,26-/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[[(6S,7S,8S)-6-hydroxy-8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-7,8-dihydro-5H-naphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[[(6S,7S,8S)-6-hydroxy-8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-7,8-dihydro-5H-naphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 538.55 g/mol, XLogP of -1.39, 8 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[[(6S,7S,8S)-6-hydroxy-8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-7,8-dihydro-5H-naphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 57393825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).