(1R,2S,3S)-2-[(3S,4S)-6-cyclopentyloxy-8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-3-(3-methoxypropyl)-1,2,3,8,9,10-hexahydropyrano[3,2-f]chromen-1-ol

C45H52O9 — CID 163075872

IUPAC(1R,2S,3S)-2-[(3S,4S)-6-cyclopentyloxy-8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-3-(3-methoxypropyl)-1,2,3,8,9,10-hexahydropyrano[3,2-f]chromen-1-ol
SMILESCCc1cc(-c2cccc(O)c2)c(Cc2cc(OC3CCCC3)cc3c2OC[C@H]([C@@H]2[C@H](CCCOC)Oc4ccc5c(c4[C@@H]2O)CCCO5)[C@@H]3O)cc1O
InChIInChI=1S/C45H52O9/c1-3-26-22-34(27-9-6-10-30(46)20-27)28(23-37(26)47)19-29-21-32(53-31-11-4-5-12-31)24-35-43(48)36(25-52-45(29)35)42-39(14-8-17-50-2)54-40-16-15-38-33(13-7-18-51-38)41(40)44(42)49/h6,9-10,15-16,20-24,31,36,39,42-44,46-49H,3-5,7-8,11-14,17-19,25H2,1-2H3/t36-,39+,42-,43-,44+/m1/s1
InChIKeyISKQVHHAFGDXCR-MZUXJWJJSA-N
MW736.90 g/mol
LogP8.14
Rot. Bonds11

About (1R,2S,3S)-2-[(3S,4S)-6-cyclopentyloxy-8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-3-(3-methoxypropyl)-1,2,3,8,9,10-hexahydropyrano[3,2-f]chromen-1-ol

(1R,2S,3S)-2-[(3S,4S)-6-cyclopentyloxy-8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-3-(3-methoxypropyl)-1,2,3,8,9,10-hexahydropyrano[3,2-f]chromen-1-ol (PubChem CID 163075872) has the molecular formula C45H52O9 and a molecular weight of 736.90 g/mol. Its IUPAC name is (1R,2S,3S)-2-[(3S,4S)-6-cyclopentyloxy-8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-3-(3-methoxypropyl)-1,2,3,8,9,10-hexahydropyrano[3,2-f]chromen-1-ol.

Molecular Properties

Compound Name(1R,2S,3S)-2-[(3S,4S)-6-cyclopentyloxy-8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-3-(3-methoxypropyl)-1,2,3,8,9,10-hexahydropyrano[3,2-f]chromen-1-ol
PubChem CID163075872
Molecular FormulaC45H52O9
Molecular Weight736.90 g/mol
Exact Mass736.36
IUPAC Name(1R,2S,3S)-2-[(3S,4S)-6-cyclopentyloxy-8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-3-(3-methoxypropyl)-1,2,3,8,9,10-hexahydropyrano[3,2-f]chromen-1-ol
SMILESCCc1cc(-c2cccc(O)c2)c(Cc2cc(OC3CCCC3)cc3c2OC[C@H]([C@@H]2[C@H](CCCOC)Oc4ccc5c(c4[C@@H]2O)CCCO5)[C@@H]3O)cc1O
InChIInChI=1S/C45H52O9/c1-3-26-22-34(27-9-6-10-30(46)20-27)28(23-37(26)47)19-29-21-32(53-31-11-4-5-12-31)24-35-43(48)36(25-52-45(29)35)42-39(14-8-17-50-2)54-40-16-15-38-33(13-7-18-51-38)41(40)44(42)49/h6,9-10,15-16,20-24,31,36,39,42-44,46-49H,3-5,7-8,11-14,17-19,25H2,1-2H3/t36-,39+,42-,43-,44+/m1/s1
InChIKeyISKQVHHAFGDXCR-MZUXJWJJSA-N
XLogP8.14
TPSA127.07 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.90
LogP ≤ 58.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1R,2S,3S)-2-[(3S,4S)-6-cyclopentyloxy-8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-3-(3-methoxypropyl)-1,2,3,8,9,10-hexahydropyrano[3,2-f]chromen-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S)-2-[(3S,4S)-6-cyclopentyloxy-8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-3-(3-methoxypropyl)-1,2,3,8,9,10-hexahydropyrano[3,2-f]chromen-1-ol?
The IUPAC name of (1R,2S,3S)-2-[(3S,4S)-6-cyclopentyloxy-8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-3-(3-methoxypropyl)-1,2,3,8,9,10-hexahydropyrano[3,2-f]chromen-1-ol (CID 163075872) is (1R,2S,3S)-2-[(3S,4S)-6-cyclopentyloxy-8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-3-(3-methoxypropyl)-1,2,3,8,9,10-hexahydropyrano[3,2-f]chromen-1-ol.
What is the SMILES notation for (1R,2S,3S)-2-[(3S,4S)-6-cyclopentyloxy-8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-3-(3-methoxypropyl)-1,2,3,8,9,10-hexahydropyrano[3,2-f]chromen-1-ol?
The canonical SMILES for (1R,2S,3S)-2-[(3S,4S)-6-cyclopentyloxy-8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-3-(3-methoxypropyl)-1,2,3,8,9,10-hexahydropyrano[3,2-f]chromen-1-ol is CCc1cc(-c2cccc(O)c2)c(Cc2cc(OC3CCCC3)cc3c2OC[C@H]([C@@H]2[C@H](CCCOC)Oc4ccc5c(c4[C@@H]2O)CCCO5)[C@@H]3O)cc1O.
What is the InChIKey of (1R,2S,3S)-2-[(3S,4S)-6-cyclopentyloxy-8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-3-(3-methoxypropyl)-1,2,3,8,9,10-hexahydropyrano[3,2-f]chromen-1-ol?
The InChIKey is ISKQVHHAFGDXCR-MZUXJWJJSA-N. The full InChI is InChI=1S/C45H52O9/c1-3-26-22-34(27-9-6-10-30(46)20-27)28(23-37(26)47)19-29-21-32(53-31-11-4-5-12-31)24-35-43(48)36(25-52-45(29)35)42-39(14-8-17-50-2)54-40-16-15-38-33(13-7-18-51-38)41(40)44(42)49/h6,9-10,15-16,20-24,31,36,39,42-44,46-49H,3-5,7-8,11-14,17-19,25H2,1-2H3/t36-,39+,42-,43-,44+/m1/s1.
What are the key properties of (1R,2S,3S)-2-[(3S,4S)-6-cyclopentyloxy-8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-3-(3-methoxypropyl)-1,2,3,8,9,10-hexahydropyrano[3,2-f]chromen-1-ol?
(1R,2S,3S)-2-[(3S,4S)-6-cyclopentyloxy-8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-3-(3-methoxypropyl)-1,2,3,8,9,10-hexahydropyrano[3,2-f]chromen-1-ol has a molecular weight of 736.90 g/mol, XLogP of 8.14, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S)-2-[(3S,4S)-6-cyclopentyloxy-8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-3-(3-methoxypropyl)-1,2,3,8,9,10-hexahydropyrano[3,2-f]chromen-1-ol is sourced from PubChem (CID 163075872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).