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

C26H26O7 — CID 162973508

IUPAC(3R,4S)-3-(4-hydroxy-3,5-dimethoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4,8-diol
SMILESCOc1cc([C@@H]2COc3cc(OC)c4c(c3[C@H]2O)CCc2cc(O)ccc2-4)cc(OC)c1O
InChIInChI=1S/C26H26O7/c1-30-19-11-20-24(17-6-4-13-8-15(27)5-7-16(13)23(17)19)25(28)18(12-33-20)14-9-21(31-2)26(29)22(10-14)32-3/h5,7-11,18,25,27-29H,4,6,12H2,1-3H3/t18-,25-/m0/s1
InChIKeyBYZNKHLUOZIKLF-BVZFJXPGSA-N
MW450.49 g/mol
LogP4.10
Rot. Bonds4

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

(3R,4S)-3-(4-hydroxy-3,5-dimethoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4,8-diol (PubChem CID 162973508) has the molecular formula C26H26O7 and a molecular weight of 450.49 g/mol. Its IUPAC name is (3R,4S)-3-(4-hydroxy-3,5-dimethoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4,8-diol.

Molecular Properties

Compound Name(3R,4S)-3-(4-hydroxy-3,5-dimethoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4,8-diol
PubChem CID162973508
Molecular FormulaC26H26O7
Molecular Weight450.49 g/mol
Exact Mass450.17
IUPAC Name(3R,4S)-3-(4-hydroxy-3,5-dimethoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4,8-diol
SMILESCOc1cc([C@@H]2COc3cc(OC)c4c(c3[C@H]2O)CCc2cc(O)ccc2-4)cc(OC)c1O
InChIInChI=1S/C26H26O7/c1-30-19-11-20-24(17-6-4-13-8-15(27)5-7-16(13)23(17)19)25(28)18(12-33-20)14-9-21(31-2)26(29)22(10-14)32-3/h5,7-11,18,25,27-29H,4,6,12H2,1-3H3/t18-,25-/m0/s1
InChIKeyBYZNKHLUOZIKLF-BVZFJXPGSA-N
XLogP4.10
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 ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(4-hydroxy-3,5-dimethoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4,8-diol?
The IUPAC name of (3R,4S)-3-(4-hydroxy-3,5-dimethoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4,8-diol (CID 162973508) is (3R,4S)-3-(4-hydroxy-3,5-dimethoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4,8-diol.
What is the SMILES notation for (3R,4S)-3-(4-hydroxy-3,5-dimethoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4,8-diol?
The canonical SMILES for (3R,4S)-3-(4-hydroxy-3,5-dimethoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4,8-diol is COc1cc([C@@H]2COc3cc(OC)c4c(c3[C@H]2O)CCc2cc(O)ccc2-4)cc(OC)c1O.
What is the InChIKey of (3R,4S)-3-(4-hydroxy-3,5-dimethoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4,8-diol?
The InChIKey is BYZNKHLUOZIKLF-BVZFJXPGSA-N. The full InChI is InChI=1S/C26H26O7/c1-30-19-11-20-24(17-6-4-13-8-15(27)5-7-16(13)23(17)19)25(28)18(12-33-20)14-9-21(31-2)26(29)22(10-14)32-3/h5,7-11,18,25,27-29H,4,6,12H2,1-3H3/t18-,25-/m0/s1.
What are the key properties of (3R,4S)-3-(4-hydroxy-3,5-dimethoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4,8-diol?
(3R,4S)-3-(4-hydroxy-3,5-dimethoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4,8-diol has a molecular weight of 450.49 g/mol, XLogP of 4.10, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(4-hydroxy-3,5-dimethoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4,8-diol is sourced from PubChem (CID 162973508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).