(2S,3R,4S,5S,6R)-2-[4-[(2,7-dihydroxy-9,10-dihydrophenanthren-1-yl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C27H28O8 — CID 155524546

IUPAC(2S,3R,4S,5S,6R)-2-[4-[(2,7-dihydroxy-9,10-dihydrophenanthren-1-yl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](Oc2ccc(Cc3c(O)ccc4c3CCc3cc(O)ccc3-4)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C27H28O8/c28-13-23-24(31)25(32)26(33)27(35-23)34-17-5-1-14(2-6-17)11-21-20-7-3-15-12-16(29)4-8-18(15)19(20)9-10-22(21)30/h1-2,4-6,8-10,12,23-33H,3,7,11,13H2/t23-,24-,25+,26-,27-/m1/s1
InChIKeyFPCMKLQRNSMVCM-IURCNINISA-N
MW480.51 g/mol
LogP1.63
Rot. Bonds5

About (2S,3R,4S,5S,6R)-2-[4-[(2,7-dihydroxy-9,10-dihydrophenanthren-1-yl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[4-[(2,7-dihydroxy-9,10-dihydrophenanthren-1-yl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 155524546) has the molecular formula C27H28O8 and a molecular weight of 480.51 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[4-[(2,7-dihydroxy-9,10-dihydrophenanthren-1-yl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[4-[(2,7-dihydroxy-9,10-dihydrophenanthren-1-yl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID155524546
Molecular FormulaC27H28O8
Molecular Weight480.51 g/mol
Exact Mass480.18
IUPAC Name(2S,3R,4S,5S,6R)-2-[4-[(2,7-dihydroxy-9,10-dihydrophenanthren-1-yl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](Oc2ccc(Cc3c(O)ccc4c3CCc3cc(O)ccc3-4)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C27H28O8/c28-13-23-24(31)25(32)26(33)27(35-23)34-17-5-1-14(2-6-17)11-21-20-7-3-15-12-16(29)4-8-18(15)19(20)9-10-22(21)30/h1-2,4-6,8-10,12,23-33H,3,7,11,13H2/t23-,24-,25+,26-,27-/m1/s1
InChIKeyFPCMKLQRNSMVCM-IURCNINISA-N
XLogP1.63
TPSA139.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.51
LogP ≤ 51.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (2S,3R,4S,5S,6R)-2-[4-[(2,7-dihydroxy-9,10-dihydrophenanthren-1-yl)methyl]phenoxy]-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-[(2,7-dihydroxy-9,10-dihydrophenanthren-1-yl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[4-[(2,7-dihydroxy-9,10-dihydrophenanthren-1-yl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 155524546) is (2S,3R,4S,5S,6R)-2-[4-[(2,7-dihydroxy-9,10-dihydrophenanthren-1-yl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[4-[(2,7-dihydroxy-9,10-dihydrophenanthren-1-yl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[4-[(2,7-dihydroxy-9,10-dihydrophenanthren-1-yl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](Oc2ccc(Cc3c(O)ccc4c3CCc3cc(O)ccc3-4)cc2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[4-[(2,7-dihydroxy-9,10-dihydrophenanthren-1-yl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is FPCMKLQRNSMVCM-IURCNINISA-N. The full InChI is InChI=1S/C27H28O8/c28-13-23-24(31)25(32)26(33)27(35-23)34-17-5-1-14(2-6-17)11-21-20-7-3-15-12-16(29)4-8-18(15)19(20)9-10-22(21)30/h1-2,4-6,8-10,12,23-33H,3,7,11,13H2/t23-,24-,25+,26-,27-/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[4-[(2,7-dihydroxy-9,10-dihydrophenanthren-1-yl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[4-[(2,7-dihydroxy-9,10-dihydrophenanthren-1-yl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 480.51 g/mol, XLogP of 1.63, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[4-[(2,7-dihydroxy-9,10-dihydrophenanthren-1-yl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 155524546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).