methyl 8-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4-carboxylate

C27H26O7 — CID 162914300

IUPACmethyl 8-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4-carboxylate
SMILESCOC(=O)C1c2c(cc(OC)c3c2CCc2cc(O)ccc2-3)OCC1c1ccc(O)c(OC)c1
InChIInChI=1S/C27H26O7/c1-31-21-11-15(5-9-20(21)29)19-13-34-23-12-22(32-2)24-17-8-6-16(28)10-14(17)4-7-18(24)25(23)26(19)27(30)33-3/h5-6,8-12,19,26,28-29H,4,7,13H2,1-3H3
InChIKeyPFVPDRFSJCIXBI-UHFFFAOYSA-N
MW462.50 g/mol
LogP4.31
Rot. Bonds4

About methyl 8-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4-carboxylate

methyl 8-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4-carboxylate (PubChem CID 162914300) has the molecular formula C27H26O7 and a molecular weight of 462.50 g/mol. Its IUPAC name is methyl 8-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4-carboxylate.

Molecular Properties

Compound Namemethyl 8-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4-carboxylate
PubChem CID162914300
Molecular FormulaC27H26O7
Molecular Weight462.50 g/mol
Exact Mass462.17
IUPAC Namemethyl 8-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4-carboxylate
SMILESCOC(=O)C1c2c(cc(OC)c3c2CCc2cc(O)ccc2-3)OCC1c1ccc(O)c(OC)c1
InChIInChI=1S/C27H26O7/c1-31-21-11-15(5-9-20(21)29)19-13-34-23-12-22(32-2)24-17-8-6-16(28)10-14(17)4-7-18(24)25(23)26(19)27(30)33-3/h5-6,8-12,19,26,28-29H,4,7,13H2,1-3H3
InChIKeyPFVPDRFSJCIXBI-UHFFFAOYSA-N
XLogP4.31
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 8-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4-carboxylate?
The IUPAC name of methyl 8-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4-carboxylate (CID 162914300) is methyl 8-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4-carboxylate.
What is the SMILES notation for methyl 8-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4-carboxylate?
The canonical SMILES for methyl 8-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4-carboxylate is COC(=O)C1c2c(cc(OC)c3c2CCc2cc(O)ccc2-3)OCC1c1ccc(O)c(OC)c1.
What is the InChIKey of methyl 8-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4-carboxylate?
The InChIKey is PFVPDRFSJCIXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26O7/c1-31-21-11-15(5-9-20(21)29)19-13-34-23-12-22(32-2)24-17-8-6-16(28)10-14(17)4-7-18(24)25(23)26(19)27(30)33-3/h5-6,8-12,19,26,28-29H,4,7,13H2,1-3H3.
What are the key properties of methyl 8-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4-carboxylate?
methyl 8-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4-carboxylate has a molecular weight of 462.50 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4-carboxylate is sourced from PubChem (CID 162914300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).