(2S,3R,4S,5S,6R)-2-[4-[(1S,2S,3S)-3,7-dihydroxy-2,3-bis(hydroxymethyl)-6-methoxy-2,4-dihydro-1H-naphthalen-1-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C26H34O12 — CID 45360271

IUPAC(2S,3R,4S,5S,6R)-2-[4-[(1S,2S,3S)-3,7-dihydroxy-2,3-bis(hydroxymethyl)-6-methoxy-2,4-dihydro-1H-naphthalen-1-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1cc2c(cc1O)[C@H](c1ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c1)[C@@H](CO)[C@](O)(CO)C2
InChIInChI=1S/C26H34O12/c1-35-18-6-13-8-26(34,11-29)15(9-27)21(14(13)7-16(18)30)12-3-4-17(19(5-12)36-2)37-25-24(33)23(32)22(31)20(10-28)38-25/h3-7,15,20-25,27-34H,8-11H2,1-2H3/t15-,20-,21+,22-,23+,24-,25-,26-/m1/s1
InChIKeyCBHWSKLIWKFSRU-MNAFQOMLSA-N
MW538.55 g/mol
LogP-1.39
Rot. Bonds8

About (2S,3R,4S,5S,6R)-2-[4-[(1S,2S,3S)-3,7-dihydroxy-2,3-bis(hydroxymethyl)-6-methoxy-2,4-dihydro-1H-naphthalen-1-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[4-[(1S,2S,3S)-3,7-dihydroxy-2,3-bis(hydroxymethyl)-6-methoxy-2,4-dihydro-1H-naphthalen-1-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 45360271) has the molecular formula C26H34O12 and a molecular weight of 538.55 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[4-[(1S,2S,3S)-3,7-dihydroxy-2,3-bis(hydroxymethyl)-6-methoxy-2,4-dihydro-1H-naphthalen-1-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[4-[(1S,2S,3S)-3,7-dihydroxy-2,3-bis(hydroxymethyl)-6-methoxy-2,4-dihydro-1H-naphthalen-1-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID45360271
Molecular FormulaC26H34O12
Molecular Weight538.55 g/mol
Exact Mass538.21
IUPAC Name(2S,3R,4S,5S,6R)-2-[4-[(1S,2S,3S)-3,7-dihydroxy-2,3-bis(hydroxymethyl)-6-methoxy-2,4-dihydro-1H-naphthalen-1-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1cc2c(cc1O)[C@H](c1ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c1)[C@@H](CO)[C@](O)(CO)C2
InChIInChI=1S/C26H34O12/c1-35-18-6-13-8-26(34,11-29)15(9-27)21(14(13)7-16(18)30)12-3-4-17(19(5-12)36-2)37-25-24(33)23(32)22(31)20(10-28)38-25/h3-7,15,20-25,27-34H,8-11H2,1-2H3/t15-,20-,21+,22-,23+,24-,25-,26-/m1/s1
InChIKeyCBHWSKLIWKFSRU-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-[4-[(1S,2S,3S)-3,7-dihydroxy-2,3-bis(hydroxymethyl)-6-methoxy-2,4-dihydro-1H-naphthalen-1-yl]-2-methoxyphenoxy]-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-[4-[(1S,2S,3S)-3,7-dihydroxy-2,3-bis(hydroxymethyl)-6-methoxy-2,4-dihydro-1H-naphthalen-1-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[4-[(1S,2S,3S)-3,7-dihydroxy-2,3-bis(hydroxymethyl)-6-methoxy-2,4-dihydro-1H-naphthalen-1-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 45360271) is (2S,3R,4S,5S,6R)-2-[4-[(1S,2S,3S)-3,7-dihydroxy-2,3-bis(hydroxymethyl)-6-methoxy-2,4-dihydro-1H-naphthalen-1-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[4-[(1S,2S,3S)-3,7-dihydroxy-2,3-bis(hydroxymethyl)-6-methoxy-2,4-dihydro-1H-naphthalen-1-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[4-[(1S,2S,3S)-3,7-dihydroxy-2,3-bis(hydroxymethyl)-6-methoxy-2,4-dihydro-1H-naphthalen-1-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is COc1cc2c(cc1O)[C@H](c1ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c1)[C@@H](CO)[C@](O)(CO)C2.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[4-[(1S,2S,3S)-3,7-dihydroxy-2,3-bis(hydroxymethyl)-6-methoxy-2,4-dihydro-1H-naphthalen-1-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is CBHWSKLIWKFSRU-MNAFQOMLSA-N. The full InChI is InChI=1S/C26H34O12/c1-35-18-6-13-8-26(34,11-29)15(9-27)21(14(13)7-16(18)30)12-3-4-17(19(5-12)36-2)37-25-24(33)23(32)22(31)20(10-28)38-25/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-[4-[(1S,2S,3S)-3,7-dihydroxy-2,3-bis(hydroxymethyl)-6-methoxy-2,4-dihydro-1H-naphthalen-1-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[4-[(1S,2S,3S)-3,7-dihydroxy-2,3-bis(hydroxymethyl)-6-methoxy-2,4-dihydro-1H-naphthalen-1-yl]-2-methoxyphenoxy]-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-[4-[(1S,2S,3S)-3,7-dihydroxy-2,3-bis(hydroxymethyl)-6-methoxy-2,4-dihydro-1H-naphthalen-1-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 45360271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).