3,8-bis[(4-hydroxyphenyl)methyl]-7-methoxy-1-(3-methylbut-2-enyl)-9,10-dihydrophenanthrene-2,5-diol

C34H34O5 — CID 10839754

IUPAC3,8-bis[(4-hydroxyphenyl)methyl]-7-methoxy-1-(3-methylbut-2-enyl)-9,10-dihydrophenanthrene-2,5-diol
SMILESCOc1cc(O)c2c(c1Cc1ccc(O)cc1)CCc1c-2cc(Cc2ccc(O)cc2)c(O)c1CC=C(C)C
InChIInChI=1S/C34H34O5/c1-20(2)4-13-28-26-14-15-27-29(17-22-7-11-25(36)12-8-22)32(39-3)19-31(37)33(27)30(26)18-23(34(28)38)16-21-5-9-24(35)10-6-21/h4-12,18-19,35-38H,13-17H2,1-3H3
InChIKeyRLRFDQCBCXUXFC-UHFFFAOYSA-N
MW522.64 g/mol
LogP6.97
Rot. Bonds7

About 3,8-bis[(4-hydroxyphenyl)methyl]-7-methoxy-1-(3-methylbut-2-enyl)-9,10-dihydrophenanthrene-2,5-diol

3,8-bis[(4-hydroxyphenyl)methyl]-7-methoxy-1-(3-methylbut-2-enyl)-9,10-dihydrophenanthrene-2,5-diol (PubChem CID 10839754) has the molecular formula C34H34O5 and a molecular weight of 522.64 g/mol. Its IUPAC name is 3,8-bis[(4-hydroxyphenyl)methyl]-7-methoxy-1-(3-methylbut-2-enyl)-9,10-dihydrophenanthrene-2,5-diol.

Molecular Properties

Compound Name3,8-bis[(4-hydroxyphenyl)methyl]-7-methoxy-1-(3-methylbut-2-enyl)-9,10-dihydrophenanthrene-2,5-diol
PubChem CID10839754
Molecular FormulaC34H34O5
Molecular Weight522.64 g/mol
Exact Mass522.24
IUPAC Name3,8-bis[(4-hydroxyphenyl)methyl]-7-methoxy-1-(3-methylbut-2-enyl)-9,10-dihydrophenanthrene-2,5-diol
SMILESCOc1cc(O)c2c(c1Cc1ccc(O)cc1)CCc1c-2cc(Cc2ccc(O)cc2)c(O)c1CC=C(C)C
InChIInChI=1S/C34H34O5/c1-20(2)4-13-28-26-14-15-27-29(17-22-7-11-25(36)12-8-22)32(39-3)19-31(37)33(27)30(26)18-23(34(28)38)16-21-5-9-24(35)10-6-21/h4-12,18-19,35-38H,13-17H2,1-3H3
InChIKeyRLRFDQCBCXUXFC-UHFFFAOYSA-N
XLogP6.97
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.64
LogP ≤ 56.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3,8-bis[(4-hydroxyphenyl)methyl]-7-methoxy-1-(3-methylbut-2-enyl)-9,10-dihydrophenanthrene-2,5-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,8-bis[(4-hydroxyphenyl)methyl]-7-methoxy-1-(3-methylbut-2-enyl)-9,10-dihydrophenanthrene-2,5-diol?
The IUPAC name of 3,8-bis[(4-hydroxyphenyl)methyl]-7-methoxy-1-(3-methylbut-2-enyl)-9,10-dihydrophenanthrene-2,5-diol (CID 10839754) is 3,8-bis[(4-hydroxyphenyl)methyl]-7-methoxy-1-(3-methylbut-2-enyl)-9,10-dihydrophenanthrene-2,5-diol.
What is the SMILES notation for 3,8-bis[(4-hydroxyphenyl)methyl]-7-methoxy-1-(3-methylbut-2-enyl)-9,10-dihydrophenanthrene-2,5-diol?
The canonical SMILES for 3,8-bis[(4-hydroxyphenyl)methyl]-7-methoxy-1-(3-methylbut-2-enyl)-9,10-dihydrophenanthrene-2,5-diol is COc1cc(O)c2c(c1Cc1ccc(O)cc1)CCc1c-2cc(Cc2ccc(O)cc2)c(O)c1CC=C(C)C.
What is the InChIKey of 3,8-bis[(4-hydroxyphenyl)methyl]-7-methoxy-1-(3-methylbut-2-enyl)-9,10-dihydrophenanthrene-2,5-diol?
The InChIKey is RLRFDQCBCXUXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34O5/c1-20(2)4-13-28-26-14-15-27-29(17-22-7-11-25(36)12-8-22)32(39-3)19-31(37)33(27)30(26)18-23(34(28)38)16-21-5-9-24(35)10-6-21/h4-12,18-19,35-38H,13-17H2,1-3H3.
What are the key properties of 3,8-bis[(4-hydroxyphenyl)methyl]-7-methoxy-1-(3-methylbut-2-enyl)-9,10-dihydrophenanthrene-2,5-diol?
3,8-bis[(4-hydroxyphenyl)methyl]-7-methoxy-1-(3-methylbut-2-enyl)-9,10-dihydrophenanthrene-2,5-diol has a molecular weight of 522.64 g/mol, XLogP of 6.97, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-bis[(4-hydroxyphenyl)methyl]-7-methoxy-1-(3-methylbut-2-enyl)-9,10-dihydrophenanthrene-2,5-diol is sourced from PubChem (CID 10839754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).