8-[(4-hydroxyphenyl)methyl]-5,7-dimethoxy-1-(3-methylbut-2-enyl)-9,10-dihydrophenanthren-2-ol

C28H30O4 — CID 10598739

IUPAC8-[(4-hydroxyphenyl)methyl]-5,7-dimethoxy-1-(3-methylbut-2-enyl)-9,10-dihydrophenanthren-2-ol
SMILESCOc1cc(OC)c2c(c1Cc1ccc(O)cc1)CCc1c-2ccc(O)c1CC=C(C)C
InChIInChI=1S/C28H30O4/c1-17(2)5-10-21-20-11-12-23-24(15-18-6-8-19(29)9-7-18)26(31-3)16-27(32-4)28(23)22(20)13-14-25(21)30/h5-9,13-14,16,29-30H,10-12,15H2,1-4H3
InChIKeyHMLGVGNOYWHUGH-UHFFFAOYSA-N
MW430.54 g/mol
LogP5.98
Rot. Bonds6

About 8-[(4-hydroxyphenyl)methyl]-5,7-dimethoxy-1-(3-methylbut-2-enyl)-9,10-dihydrophenanthren-2-ol

8-[(4-hydroxyphenyl)methyl]-5,7-dimethoxy-1-(3-methylbut-2-enyl)-9,10-dihydrophenanthren-2-ol (PubChem CID 10598739) has the molecular formula C28H30O4 and a molecular weight of 430.54 g/mol. Its IUPAC name is 8-[(4-hydroxyphenyl)methyl]-5,7-dimethoxy-1-(3-methylbut-2-enyl)-9,10-dihydrophenanthren-2-ol.

Molecular Properties

Compound Name8-[(4-hydroxyphenyl)methyl]-5,7-dimethoxy-1-(3-methylbut-2-enyl)-9,10-dihydrophenanthren-2-ol
PubChem CID10598739
Molecular FormulaC28H30O4
Molecular Weight430.54 g/mol
Exact Mass430.21
IUPAC Name8-[(4-hydroxyphenyl)methyl]-5,7-dimethoxy-1-(3-methylbut-2-enyl)-9,10-dihydrophenanthren-2-ol
SMILESCOc1cc(OC)c2c(c1Cc1ccc(O)cc1)CCc1c-2ccc(O)c1CC=C(C)C
InChIInChI=1S/C28H30O4/c1-17(2)5-10-21-20-11-12-23-24(15-18-6-8-19(29)9-7-18)26(31-3)16-27(32-4)28(23)22(20)13-14-25(21)30/h5-9,13-14,16,29-30H,10-12,15H2,1-4H3
InChIKeyHMLGVGNOYWHUGH-UHFFFAOYSA-N
XLogP5.98
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.54
LogP ≤ 55.98
H-Bond Donors ≤ 52
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 8-[(4-hydroxyphenyl)methyl]-5,7-dimethoxy-1-(3-methylbut-2-enyl)-9,10-dihydrophenanthren-2-ol?
The IUPAC name of 8-[(4-hydroxyphenyl)methyl]-5,7-dimethoxy-1-(3-methylbut-2-enyl)-9,10-dihydrophenanthren-2-ol (CID 10598739) is 8-[(4-hydroxyphenyl)methyl]-5,7-dimethoxy-1-(3-methylbut-2-enyl)-9,10-dihydrophenanthren-2-ol.
What is the SMILES notation for 8-[(4-hydroxyphenyl)methyl]-5,7-dimethoxy-1-(3-methylbut-2-enyl)-9,10-dihydrophenanthren-2-ol?
The canonical SMILES for 8-[(4-hydroxyphenyl)methyl]-5,7-dimethoxy-1-(3-methylbut-2-enyl)-9,10-dihydrophenanthren-2-ol is COc1cc(OC)c2c(c1Cc1ccc(O)cc1)CCc1c-2ccc(O)c1CC=C(C)C.
What is the InChIKey of 8-[(4-hydroxyphenyl)methyl]-5,7-dimethoxy-1-(3-methylbut-2-enyl)-9,10-dihydrophenanthren-2-ol?
The InChIKey is HMLGVGNOYWHUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O4/c1-17(2)5-10-21-20-11-12-23-24(15-18-6-8-19(29)9-7-18)26(31-3)16-27(32-4)28(23)22(20)13-14-25(21)30/h5-9,13-14,16,29-30H,10-12,15H2,1-4H3.
What are the key properties of 8-[(4-hydroxyphenyl)methyl]-5,7-dimethoxy-1-(3-methylbut-2-enyl)-9,10-dihydrophenanthren-2-ol?
8-[(4-hydroxyphenyl)methyl]-5,7-dimethoxy-1-(3-methylbut-2-enyl)-9,10-dihydrophenanthren-2-ol has a molecular weight of 430.54 g/mol, XLogP of 5.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-hydroxyphenyl)methyl]-5,7-dimethoxy-1-(3-methylbut-2-enyl)-9,10-dihydrophenanthren-2-ol is sourced from PubChem (CID 10598739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).