10-(4-hydroxyphenyl)-6-prop-1-ynyl-2,4,4a,9,10,10a-hexahydro-1H-phenanthren-3-one;methane;methanol

C25H30O3 — CID 142956938

IUPAC10-(4-hydroxyphenyl)-6-prop-1-ynyl-2,4,4a,9,10,10a-hexahydro-1H-phenanthren-3-one;methane;methanol
SMILESC.CC#Cc1ccc2c(c1)C1CC(=O)CCC1C(c1ccc(O)cc1)C2.CO
InChIInChI=1S/C23H22O2.CH4O.CH4/c1-2-3-15-4-5-17-13-22(16-6-8-18(24)9-7-16)20-11-10-19(25)14-23(20)21(17)12-15;1-2;/h4-9,12,20,22-24H,10-11,13-14H2,1H3;2H,1H3;1H4
InChIKeyUGHANYMDGKDRMA-UHFFFAOYSA-N
MW378.51 g/mol
LogP4.80
Rot. Bonds1

About 10-(4-hydroxyphenyl)-6-prop-1-ynyl-2,4,4a,9,10,10a-hexahydro-1H-phenanthren-3-one;methane;methanol

10-(4-hydroxyphenyl)-6-prop-1-ynyl-2,4,4a,9,10,10a-hexahydro-1H-phenanthren-3-one;methane;methanol (PubChem CID 142956938) has the molecular formula C25H30O3 and a molecular weight of 378.51 g/mol. Its IUPAC name is 10-(4-hydroxyphenyl)-6-prop-1-ynyl-2,4,4a,9,10,10a-hexahydro-1H-phenanthren-3-one;methane;methanol.

Molecular Properties

Compound Name10-(4-hydroxyphenyl)-6-prop-1-ynyl-2,4,4a,9,10,10a-hexahydro-1H-phenanthren-3-one;methane;methanol
PubChem CID142956938
Molecular FormulaC25H30O3
Molecular Weight378.51 g/mol
Exact Mass378.22
IUPAC Name10-(4-hydroxyphenyl)-6-prop-1-ynyl-2,4,4a,9,10,10a-hexahydro-1H-phenanthren-3-one;methane;methanol
SMILESC.CC#Cc1ccc2c(c1)C1CC(=O)CCC1C(c1ccc(O)cc1)C2.CO
InChIInChI=1S/C23H22O2.CH4O.CH4/c1-2-3-15-4-5-17-13-22(16-6-8-18(24)9-7-16)20-11-10-19(25)14-23(20)21(17)12-15;1-2;/h4-9,12,20,22-24H,10-11,13-14H2,1H3;2H,1H3;1H4
InChIKeyUGHANYMDGKDRMA-UHFFFAOYSA-N
XLogP4.80
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-(4-hydroxyphenyl)-6-prop-1-ynyl-2,4,4a,9,10,10a-hexahydro-1H-phenanthren-3-one;methane;methanol?
The IUPAC name of 10-(4-hydroxyphenyl)-6-prop-1-ynyl-2,4,4a,9,10,10a-hexahydro-1H-phenanthren-3-one;methane;methanol (CID 142956938) is 10-(4-hydroxyphenyl)-6-prop-1-ynyl-2,4,4a,9,10,10a-hexahydro-1H-phenanthren-3-one;methane;methanol.
What is the SMILES notation for 10-(4-hydroxyphenyl)-6-prop-1-ynyl-2,4,4a,9,10,10a-hexahydro-1H-phenanthren-3-one;methane;methanol?
The canonical SMILES for 10-(4-hydroxyphenyl)-6-prop-1-ynyl-2,4,4a,9,10,10a-hexahydro-1H-phenanthren-3-one;methane;methanol is C.CC#Cc1ccc2c(c1)C1CC(=O)CCC1C(c1ccc(O)cc1)C2.CO.
What is the InChIKey of 10-(4-hydroxyphenyl)-6-prop-1-ynyl-2,4,4a,9,10,10a-hexahydro-1H-phenanthren-3-one;methane;methanol?
The InChIKey is UGHANYMDGKDRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O2.CH4O.CH4/c1-2-3-15-4-5-17-13-22(16-6-8-18(24)9-7-16)20-11-10-19(25)14-23(20)21(17)12-15;1-2;/h4-9,12,20,22-24H,10-11,13-14H2,1H3;2H,1H3;1H4.
What are the key properties of 10-(4-hydroxyphenyl)-6-prop-1-ynyl-2,4,4a,9,10,10a-hexahydro-1H-phenanthren-3-one;methane;methanol?
10-(4-hydroxyphenyl)-6-prop-1-ynyl-2,4,4a,9,10,10a-hexahydro-1H-phenanthren-3-one;methane;methanol has a molecular weight of 378.51 g/mol, XLogP of 4.80, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-hydroxyphenyl)-6-prop-1-ynyl-2,4,4a,9,10,10a-hexahydro-1H-phenanthren-3-one;methane;methanol is sourced from PubChem (CID 142956938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).