1-[(4-hydroxyphenyl)methyl]-4-methoxy-8-(3-methylbut-2-enyl)-9,10-dihydrophenanthrene-2,7-diol

C27H28O4 — CID 10549832

IUPAC1-[(4-hydroxyphenyl)methyl]-4-methoxy-8-(3-methylbut-2-enyl)-9,10-dihydrophenanthrene-2,7-diol
SMILESCOc1cc(O)c(Cc2ccc(O)cc2)c2c1-c1ccc(O)c(CC=C(C)C)c1CC2
InChIInChI=1S/C27H28O4/c1-16(2)4-9-20-19-10-11-22-23(14-17-5-7-18(28)8-6-17)25(30)15-26(31-3)27(22)21(19)12-13-24(20)29/h4-8,12-13,15,28-30H,9-11,14H2,1-3H3
InChIKeySVEKHSLQCDXEMG-UHFFFAOYSA-N
MW416.52 g/mol
LogP5.68
Rot. Bonds5

About 1-[(4-hydroxyphenyl)methyl]-4-methoxy-8-(3-methylbut-2-enyl)-9,10-dihydrophenanthrene-2,7-diol

1-[(4-hydroxyphenyl)methyl]-4-methoxy-8-(3-methylbut-2-enyl)-9,10-dihydrophenanthrene-2,7-diol (PubChem CID 10549832) has the molecular formula C27H28O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is 1-[(4-hydroxyphenyl)methyl]-4-methoxy-8-(3-methylbut-2-enyl)-9,10-dihydrophenanthrene-2,7-diol.

Molecular Properties

Compound Name1-[(4-hydroxyphenyl)methyl]-4-methoxy-8-(3-methylbut-2-enyl)-9,10-dihydrophenanthrene-2,7-diol
PubChem CID10549832
Molecular FormulaC27H28O4
Molecular Weight416.52 g/mol
Exact Mass416.20
IUPAC Name1-[(4-hydroxyphenyl)methyl]-4-methoxy-8-(3-methylbut-2-enyl)-9,10-dihydrophenanthrene-2,7-diol
SMILESCOc1cc(O)c(Cc2ccc(O)cc2)c2c1-c1ccc(O)c(CC=C(C)C)c1CC2
InChIInChI=1S/C27H28O4/c1-16(2)4-9-20-19-10-11-22-23(14-17-5-7-18(28)8-6-17)25(30)15-26(31-3)27(22)21(19)12-13-24(20)29/h4-8,12-13,15,28-30H,9-11,14H2,1-3H3
InChIKeySVEKHSLQCDXEMG-UHFFFAOYSA-N
XLogP5.68
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-hydroxyphenyl)methyl]-4-methoxy-8-(3-methylbut-2-enyl)-9,10-dihydrophenanthrene-2,7-diol?
The IUPAC name of 1-[(4-hydroxyphenyl)methyl]-4-methoxy-8-(3-methylbut-2-enyl)-9,10-dihydrophenanthrene-2,7-diol (CID 10549832) is 1-[(4-hydroxyphenyl)methyl]-4-methoxy-8-(3-methylbut-2-enyl)-9,10-dihydrophenanthrene-2,7-diol.
What is the SMILES notation for 1-[(4-hydroxyphenyl)methyl]-4-methoxy-8-(3-methylbut-2-enyl)-9,10-dihydrophenanthrene-2,7-diol?
The canonical SMILES for 1-[(4-hydroxyphenyl)methyl]-4-methoxy-8-(3-methylbut-2-enyl)-9,10-dihydrophenanthrene-2,7-diol is COc1cc(O)c(Cc2ccc(O)cc2)c2c1-c1ccc(O)c(CC=C(C)C)c1CC2.
What is the InChIKey of 1-[(4-hydroxyphenyl)methyl]-4-methoxy-8-(3-methylbut-2-enyl)-9,10-dihydrophenanthrene-2,7-diol?
The InChIKey is SVEKHSLQCDXEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O4/c1-16(2)4-9-20-19-10-11-22-23(14-17-5-7-18(28)8-6-17)25(30)15-26(31-3)27(22)21(19)12-13-24(20)29/h4-8,12-13,15,28-30H,9-11,14H2,1-3H3.
What are the key properties of 1-[(4-hydroxyphenyl)methyl]-4-methoxy-8-(3-methylbut-2-enyl)-9,10-dihydrophenanthrene-2,7-diol?
1-[(4-hydroxyphenyl)methyl]-4-methoxy-8-(3-methylbut-2-enyl)-9,10-dihydrophenanthrene-2,7-diol has a molecular weight of 416.52 g/mol, XLogP of 5.68, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-hydroxyphenyl)methyl]-4-methoxy-8-(3-methylbut-2-enyl)-9,10-dihydrophenanthrene-2,7-diol is sourced from PubChem (CID 10549832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).