(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(7-hydroxy-3,4,6-trimethoxyphenanthren-2-yl)oxyoxane-3,4,5-triol

C23H26O10 — CID 5318401

IUPAC(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(7-hydroxy-3,4,6-trimethoxyphenanthren-2-yl)oxyoxane-3,4,5-triol
SMILESCOc1cc2c(ccc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c(OC)c32)cc1O
InChIInChI=1S/C23H26O10/c1-29-14-8-12-10(6-13(14)25)4-5-11-7-15(21(30-2)22(31-3)17(11)12)32-23-20(28)19(27)18(26)16(9-24)33-23/h4-8,16,18-20,23-28H,9H2,1-3H3/t16-,18-,19+,20-,23-/m1/s1
InChIKeyHNMHZSRVQJZGPQ-PUIBNRJISA-N
MW462.45 g/mol
LogP0.90
Rot. Bonds6

About (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(7-hydroxy-3,4,6-trimethoxyphenanthren-2-yl)oxyoxane-3,4,5-triol

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(7-hydroxy-3,4,6-trimethoxyphenanthren-2-yl)oxyoxane-3,4,5-triol (PubChem CID 5318401) has the molecular formula C23H26O10 and a molecular weight of 462.45 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(7-hydroxy-3,4,6-trimethoxyphenanthren-2-yl)oxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(7-hydroxy-3,4,6-trimethoxyphenanthren-2-yl)oxyoxane-3,4,5-triol
PubChem CID5318401
Molecular FormulaC23H26O10
Molecular Weight462.45 g/mol
Exact Mass462.15
IUPAC Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(7-hydroxy-3,4,6-trimethoxyphenanthren-2-yl)oxyoxane-3,4,5-triol
SMILESCOc1cc2c(ccc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c(OC)c32)cc1O
InChIInChI=1S/C23H26O10/c1-29-14-8-12-10(6-13(14)25)4-5-11-7-15(21(30-2)22(31-3)17(11)12)32-23-20(28)19(27)18(26)16(9-24)33-23/h4-8,16,18-20,23-28H,9H2,1-3H3/t16-,18-,19+,20-,23-/m1/s1
InChIKeyHNMHZSRVQJZGPQ-PUIBNRJISA-N
XLogP0.90
TPSA147.30 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.45
LogP ≤ 50.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-(7-hydroxy-2,4-dimethoxyphenanthren-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162946674
2-(hydroxymethyl)-6-(3-hydroxynaphthalen-2-yl)oxyoxane-3,4,5-triol
CID 19078670
6,8-dimethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 5318566
7-methoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 162876702
(3S,4S)-2-(4-hydroxy-2-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70943555
2-methyl-6-[[3,4,5-trihydroxy-6-(6-hydroxy-1,5,7-trimethoxyphenanthren-2-yl)oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 163104612
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 742489
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 70179974
7-hydroxy-6-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 7064536
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-methoxy-4-[3-[2,3,4-trimethoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propyl]phenoxy]oxane-3,4,5-triol
CID 11050661
(2S,3R,4R,5S,6S)-2-[4-[(3S,3aS,6S,6aS)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162958750
6-hydroxy-7,14-dimethoxy-13-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
CID 91048466

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(7-hydroxy-3,4,6-trimethoxyphenanthren-2-yl)oxyoxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(7-hydroxy-3,4,6-trimethoxyphenanthren-2-yl)oxyoxane-3,4,5-triol (CID 5318401) is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(7-hydroxy-3,4,6-trimethoxyphenanthren-2-yl)oxyoxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(7-hydroxy-3,4,6-trimethoxyphenanthren-2-yl)oxyoxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(7-hydroxy-3,4,6-trimethoxyphenanthren-2-yl)oxyoxane-3,4,5-triol is COc1cc2c(ccc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c(OC)c32)cc1O.
What is the InChIKey of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(7-hydroxy-3,4,6-trimethoxyphenanthren-2-yl)oxyoxane-3,4,5-triol?
The InChIKey is HNMHZSRVQJZGPQ-PUIBNRJISA-N. The full InChI is InChI=1S/C23H26O10/c1-29-14-8-12-10(6-13(14)25)4-5-11-7-15(21(30-2)22(31-3)17(11)12)32-23-20(28)19(27)18(26)16(9-24)33-23/h4-8,16,18-20,23-28H,9H2,1-3H3/t16-,18-,19+,20-,23-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(7-hydroxy-3,4,6-trimethoxyphenanthren-2-yl)oxyoxane-3,4,5-triol?
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(7-hydroxy-3,4,6-trimethoxyphenanthren-2-yl)oxyoxane-3,4,5-triol has a molecular weight of 462.45 g/mol, XLogP of 0.90, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(7-hydroxy-3,4,6-trimethoxyphenanthren-2-yl)oxyoxane-3,4,5-triol is sourced from PubChem (CID 5318401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).