(2S,3R,6S)-2-[4-hydroxy-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

C35H44O7 — CID 162841901

IUPAC(2S,3R,6S)-2-[4-hydroxy-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
SMILESCOc1cc([C@@H]2Oc3cc(OC)c4c(c3C[C@H]2O)C[C@H](CCC(C)C)c2cc(O)ccc2-4)cc(OCCC(C)C)c1O
InChIInChI=1S/C35H44O7/c1-19(2)7-8-21-13-27-26-17-28(37)35(22-14-31(40-6)34(38)32(15-22)41-12-11-20(3)4)42-29(26)18-30(39-5)33(27)24-10-9-23(36)16-25(21)24/h9-10,14-16,18-21,28,35-38H,7-8,11-13,17H2,1-6H3/t21-,28+,35-/m0/s1
InChIKeyXWQHJTFYYRFSMK-RAANXJLESA-N
MW576.73 g/mol
LogP7.32
Rot. Bonds10

About (2S,3R,6S)-2-[4-hydroxy-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-[4-hydroxy-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 162841901) has the molecular formula C35H44O7 and a molecular weight of 576.73 g/mol. Its IUPAC name is (2S,3R,6S)-2-[4-hydroxy-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-[4-hydroxy-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 CID162841901
Molecular FormulaC35H44O7
Molecular Weight576.73 g/mol
Exact Mass576.31
IUPAC Name(2S,3R,6S)-2-[4-hydroxy-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
SMILESCOc1cc([C@@H]2Oc3cc(OC)c4c(c3C[C@H]2O)C[C@H](CCC(C)C)c2cc(O)ccc2-4)cc(OCCC(C)C)c1O
InChIInChI=1S/C35H44O7/c1-19(2)7-8-21-13-27-26-17-28(37)35(22-14-31(40-6)34(38)32(15-22)41-12-11-20(3)4)42-29(26)18-30(39-5)33(27)24-10-9-23(36)16-25(21)24/h9-10,14-16,18-21,28,35-38H,7-8,11-13,17H2,1-6H3/t21-,28+,35-/m0/s1
InChIKeyXWQHJTFYYRFSMK-RAANXJLESA-N
XLogP7.32
TPSA97.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.73
LogP ≤ 57.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S,3R,6S)-2-[4-hydroxy-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-[4-hydroxy-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-[4-hydroxy-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 162841901) is (2S,3R,6S)-2-[4-hydroxy-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-[4-hydroxy-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-[4-hydroxy-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 COc1cc([C@@H]2Oc3cc(OC)c4c(c3C[C@H]2O)C[C@H](CCC(C)C)c2cc(O)ccc2-4)cc(OCCC(C)C)c1O.
What is the InChIKey of (2S,3R,6S)-2-[4-hydroxy-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 XWQHJTFYYRFSMK-RAANXJLESA-N. The full InChI is InChI=1S/C35H44O7/c1-19(2)7-8-21-13-27-26-17-28(37)35(22-14-31(40-6)34(38)32(15-22)41-12-11-20(3)4)42-29(26)18-30(39-5)33(27)24-10-9-23(36)16-25(21)24/h9-10,14-16,18-21,28,35-38H,7-8,11-13,17H2,1-6H3/t21-,28+,35-/m0/s1.
What are the key properties of (2S,3R,6S)-2-[4-hydroxy-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-[4-hydroxy-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 576.73 g/mol, XLogP of 7.32, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,6S)-2-[4-hydroxy-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 162841901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).