(2R,3S)-11-(2-hydroxyethoxy)-2-(4-hydroxy-3-methoxyphenyl)-3-(methylaminomethoxy)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-8-ol

C28H31NO7 — CID 162985123

IUPAC(2R,3S)-11-(2-hydroxyethoxy)-2-(4-hydroxy-3-methoxyphenyl)-3-(methylaminomethoxy)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-8-ol
SMILESCNCO[C@H]1Cc2c(cc(OCCO)c3c2CCc2cc(O)ccc2-3)O[C@@H]1c1ccc(O)c(OC)c1
InChIInChI=1S/C28H31NO7/c1-29-15-35-26-13-21-20-6-3-16-11-18(31)5-7-19(16)27(20)25(34-10-9-30)14-23(21)36-28(26)17-4-8-22(32)24(12-17)33-2/h4-5,7-8,11-12,14,26,28-32H,3,6,9-10,13,15H2,1-2H3/t26-,28+/m0/s1
InChIKeyJGIGRYFBKDEAIP-XTEPFMGCSA-N
MW493.56 g/mol
LogP3.48
Rot. Bonds8

About (2R,3S)-11-(2-hydroxyethoxy)-2-(4-hydroxy-3-methoxyphenyl)-3-(methylaminomethoxy)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-8-ol

(2R,3S)-11-(2-hydroxyethoxy)-2-(4-hydroxy-3-methoxyphenyl)-3-(methylaminomethoxy)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-8-ol (PubChem CID 162985123) has the molecular formula C28H31NO7 and a molecular weight of 493.56 g/mol. Its IUPAC name is (2R,3S)-11-(2-hydroxyethoxy)-2-(4-hydroxy-3-methoxyphenyl)-3-(methylaminomethoxy)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-8-ol.

Molecular Properties

Compound Name(2R,3S)-11-(2-hydroxyethoxy)-2-(4-hydroxy-3-methoxyphenyl)-3-(methylaminomethoxy)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-8-ol
PubChem CID162985123
Molecular FormulaC28H31NO7
Molecular Weight493.56 g/mol
Exact Mass493.21
IUPAC Name(2R,3S)-11-(2-hydroxyethoxy)-2-(4-hydroxy-3-methoxyphenyl)-3-(methylaminomethoxy)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-8-ol
SMILESCNCO[C@H]1Cc2c(cc(OCCO)c3c2CCc2cc(O)ccc2-3)O[C@@H]1c1ccc(O)c(OC)c1
InChIInChI=1S/C28H31NO7/c1-29-15-35-26-13-21-20-6-3-16-11-18(31)5-7-19(16)27(20)25(34-10-9-30)14-23(21)36-28(26)17-4-8-22(32)24(12-17)33-2/h4-5,7-8,11-12,14,26,28-32H,3,6,9-10,13,15H2,1-2H3/t26-,28+/m0/s1
InChIKeyJGIGRYFBKDEAIP-XTEPFMGCSA-N
XLogP3.48
TPSA109.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 53.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-11-(2-hydroxyethoxy)-2-(4-hydroxy-3-methoxyphenyl)-3-(methylaminomethoxy)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-8-ol?
The IUPAC name of (2R,3S)-11-(2-hydroxyethoxy)-2-(4-hydroxy-3-methoxyphenyl)-3-(methylaminomethoxy)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-8-ol (CID 162985123) is (2R,3S)-11-(2-hydroxyethoxy)-2-(4-hydroxy-3-methoxyphenyl)-3-(methylaminomethoxy)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-8-ol.
What is the SMILES notation for (2R,3S)-11-(2-hydroxyethoxy)-2-(4-hydroxy-3-methoxyphenyl)-3-(methylaminomethoxy)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-8-ol?
The canonical SMILES for (2R,3S)-11-(2-hydroxyethoxy)-2-(4-hydroxy-3-methoxyphenyl)-3-(methylaminomethoxy)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-8-ol is CNCO[C@H]1Cc2c(cc(OCCO)c3c2CCc2cc(O)ccc2-3)O[C@@H]1c1ccc(O)c(OC)c1.
What is the InChIKey of (2R,3S)-11-(2-hydroxyethoxy)-2-(4-hydroxy-3-methoxyphenyl)-3-(methylaminomethoxy)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-8-ol?
The InChIKey is JGIGRYFBKDEAIP-XTEPFMGCSA-N. The full InChI is InChI=1S/C28H31NO7/c1-29-15-35-26-13-21-20-6-3-16-11-18(31)5-7-19(16)27(20)25(34-10-9-30)14-23(21)36-28(26)17-4-8-22(32)24(12-17)33-2/h4-5,7-8,11-12,14,26,28-32H,3,6,9-10,13,15H2,1-2H3/t26-,28+/m0/s1.
What are the key properties of (2R,3S)-11-(2-hydroxyethoxy)-2-(4-hydroxy-3-methoxyphenyl)-3-(methylaminomethoxy)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-8-ol?
(2R,3S)-11-(2-hydroxyethoxy)-2-(4-hydroxy-3-methoxyphenyl)-3-(methylaminomethoxy)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-8-ol has a molecular weight of 493.56 g/mol, XLogP of 3.48, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-11-(2-hydroxyethoxy)-2-(4-hydroxy-3-methoxyphenyl)-3-(methylaminomethoxy)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-8-ol is sourced from PubChem (CID 162985123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).