(2S,3R,6S)-2-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-11-methoxy-6-(3-methylbutyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol

C35H44O8 — CID 163083979

IUPAC(2S,3R,6S)-2-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-11-methoxy-6-(3-methylbutyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol
SMILESCOc1cc2c(c3c1-c1ccc(O)cc1[C@@H](CCC(C)C)C3)C[C@@H](O)[C@H](c1cc(OCCC(C)C)c(O)c(OC)c1O)O2
InChIInChI=1S/C35H44O8/c1-18(2)7-8-20-13-25-24-15-27(37)34(26-16-30(42-12-11-19(3)4)33(39)35(41-6)32(26)38)43-28(24)17-29(40-5)31(25)22-10-9-21(36)14-23(20)22/h9-10,14,16-20,27,34,36-39H,7-8,11-13,15H2,1-6H3/t20-,27+,34-/m0/s1
InChIKeyDIENHDIERONKDD-VPZWEVNMSA-N
MW592.73 g/mol
LogP7.03
Rot. Bonds10

About (2S,3R,6S)-2-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-11-methoxy-6-(3-methylbutyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol

(2S,3R,6S)-2-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-11-methoxy-6-(3-methylbutyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol (PubChem CID 163083979) has the molecular formula C35H44O8 and a molecular weight of 592.73 g/mol. Its IUPAC name is (2S,3R,6S)-2-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-11-methoxy-6-(3-methylbutyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol.

Molecular Properties

Compound Name(2S,3R,6S)-2-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-11-methoxy-6-(3-methylbutyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol
PubChem CID163083979
Molecular FormulaC35H44O8
Molecular Weight592.73 g/mol
Exact Mass592.30
IUPAC Name(2S,3R,6S)-2-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-11-methoxy-6-(3-methylbutyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol
SMILESCOc1cc2c(c3c1-c1ccc(O)cc1[C@@H](CCC(C)C)C3)C[C@@H](O)[C@H](c1cc(OCCC(C)C)c(O)c(OC)c1O)O2
InChIInChI=1S/C35H44O8/c1-18(2)7-8-20-13-25-24-15-27(37)34(26-16-30(42-12-11-19(3)4)33(39)35(41-6)32(26)38)43-28(24)17-29(40-5)31(25)22-10-9-21(36)14-23(20)22/h9-10,14,16-20,27,34,36-39H,7-8,11-13,15H2,1-6H3/t20-,27+,34-/m0/s1
InChIKeyDIENHDIERONKDD-VPZWEVNMSA-N
XLogP7.03
TPSA117.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.73
LogP ≤ 57.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S,3R,6S)-2-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-11-methoxy-6-(3-methylbutyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,6S)-2-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-11-methoxy-6-(3-methylbutyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol?
The IUPAC name of (2S,3R,6S)-2-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-11-methoxy-6-(3-methylbutyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol (CID 163083979) is (2S,3R,6S)-2-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-11-methoxy-6-(3-methylbutyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol.
What is the SMILES notation for (2S,3R,6S)-2-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-11-methoxy-6-(3-methylbutyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol?
The canonical SMILES for (2S,3R,6S)-2-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-11-methoxy-6-(3-methylbutyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol is COc1cc2c(c3c1-c1ccc(O)cc1[C@@H](CCC(C)C)C3)C[C@@H](O)[C@H](c1cc(OCCC(C)C)c(O)c(OC)c1O)O2.
What is the InChIKey of (2S,3R,6S)-2-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-11-methoxy-6-(3-methylbutyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol?
The InChIKey is DIENHDIERONKDD-VPZWEVNMSA-N. The full InChI is InChI=1S/C35H44O8/c1-18(2)7-8-20-13-25-24-15-27(37)34(26-16-30(42-12-11-19(3)4)33(39)35(41-6)32(26)38)43-28(24)17-29(40-5)31(25)22-10-9-21(36)14-23(20)22/h9-10,14,16-20,27,34,36-39H,7-8,11-13,15H2,1-6H3/t20-,27+,34-/m0/s1.
What are the key properties of (2S,3R,6S)-2-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-11-methoxy-6-(3-methylbutyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol?
(2S,3R,6S)-2-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-11-methoxy-6-(3-methylbutyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol has a molecular weight of 592.73 g/mol, XLogP of 7.03, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,6S)-2-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-11-methoxy-6-(3-methylbutyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol is sourced from PubChem (CID 163083979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).