(2S,3R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol

C26H26O7 — CID 102316581

IUPAC(2S,3R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol
SMILESCOc1cc([C@@H]2Oc3cc(OC)c4c(c3C[C@H]2O)CCc2cc(O)ccc2-4)cc(OC)c1O
InChIInChI=1S/C26H26O7/c1-30-21-12-20-18(17-6-4-13-8-15(27)5-7-16(13)24(17)21)11-19(28)26(33-20)14-9-22(31-2)25(29)23(10-14)32-3/h5,7-10,12,19,26-29H,4,6,11H2,1-3H3/t19-,26+/m1/s1
InChIKeyJRKFVXPFQQFSJD-BCHFMIIMSA-N
MW450.49 g/mol
LogP3.93
Rot. Bonds4

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

(2S,3R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol (PubChem CID 102316581) has the molecular formula C26H26O7 and a molecular weight of 450.49 g/mol. Its IUPAC name is (2S,3R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol.

Molecular Properties

Compound Name(2S,3R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol
PubChem CID102316581
Molecular FormulaC26H26O7
Molecular Weight450.49 g/mol
Exact Mass450.17
IUPAC Name(2S,3R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol
SMILESCOc1cc([C@@H]2Oc3cc(OC)c4c(c3C[C@H]2O)CCc2cc(O)ccc2-4)cc(OC)c1O
InChIInChI=1S/C26H26O7/c1-30-21-12-20-18(17-6-4-13-8-15(27)5-7-16(13)24(17)21)11-19(28)26(33-20)14-9-22(31-2)25(29)23(10-14)32-3/h5,7-10,12,19,26-29H,4,6,11H2,1-3H3/t19-,26+/m1/s1
InChIKeyJRKFVXPFQQFSJD-BCHFMIIMSA-N
XLogP3.93
TPSA97.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol?
The IUPAC name of (2S,3R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol (CID 102316581) is (2S,3R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol.
What is the SMILES notation for (2S,3R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol?
The canonical SMILES for (2S,3R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-11-methoxy-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)CCc2cc(O)ccc2-4)cc(OC)c1O.
What is the InChIKey of (2S,3R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol?
The InChIKey is JRKFVXPFQQFSJD-BCHFMIIMSA-N. The full InChI is InChI=1S/C26H26O7/c1-30-21-12-20-18(17-6-4-13-8-15(27)5-7-16(13)24(17)21)11-19(28)26(33-20)14-9-22(31-2)25(29)23(10-14)32-3/h5,7-10,12,19,26-29H,4,6,11H2,1-3H3/t19-,26+/m1/s1.
What are the key properties of (2S,3R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol?
(2S,3R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol has a molecular weight of 450.49 g/mol, XLogP of 3.93, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol is sourced from PubChem (CID 102316581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).