3'-ethynylspiro[5,6,8,8a,9,10-hexahydro-4bH-phenanthrene-7,2'-oxirane]-2-ol

C17H18O2 — CID 123703346

IUPAC3'-ethynylspiro[5,6,8,8a,9,10-hexahydro-4bH-phenanthrene-7,2'-oxirane]-2-ol
SMILESC#CC1OC12CCC1c3ccc(O)cc3CCC1C2
InChIInChI=1S/C17H18O2/c1-2-16-17(19-16)8-7-15-12(10-17)4-3-11-9-13(18)5-6-14(11)15/h1,5-6,9,12,15-16,18H,3-4,7-8,10H2
InChIKeyQEBZRLUCINKMQX-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.99
Rot. Bonds

About 3'-ethynylspiro[5,6,8,8a,9,10-hexahydro-4bH-phenanthrene-7,2'-oxirane]-2-ol

3'-ethynylspiro[5,6,8,8a,9,10-hexahydro-4bH-phenanthrene-7,2'-oxirane]-2-ol (PubChem CID 123703346) has the molecular formula C17H18O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is 3'-ethynylspiro[5,6,8,8a,9,10-hexahydro-4bH-phenanthrene-7,2'-oxirane]-2-ol.

Molecular Properties

Compound Name3'-ethynylspiro[5,6,8,8a,9,10-hexahydro-4bH-phenanthrene-7,2'-oxirane]-2-ol
PubChem CID123703346
Molecular FormulaC17H18O2
Molecular Weight254.33 g/mol
Exact Mass254.13
IUPAC Name3'-ethynylspiro[5,6,8,8a,9,10-hexahydro-4bH-phenanthrene-7,2'-oxirane]-2-ol
SMILESC#CC1OC12CCC1c3ccc(O)cc3CCC1C2
InChIInChI=1S/C17H18O2/c1-2-16-17(19-16)8-7-15-12(10-17)4-3-11-9-13(18)5-6-14(11)15/h1,5-6,9,12,15-16,18H,3-4,7-8,10H2
InChIKeyQEBZRLUCINKMQX-UHFFFAOYSA-N
XLogP2.99
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3'-ethynylspiro[5,6,8,8a,9,10-hexahydro-4bH-phenanthrene-7,2'-oxirane]-2-ol with MolForge

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

Launch Full Analysis

Related Compounds

7-(hydroxymethyl)-7-methyl-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-ol
CID 14409750
(4bS,7S,8aS)-7-methyl-7-(4,4,4-trifluoro-1-hydroxybut-2-ynyl)-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-ol
CID 102060275
1,2,3,4,4a,9,10,10a-octahydrophenanthrene-2,7-diol
CID 146232812
(8R,9S,13S,14S,16S,17S)-16-ethynyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 102318343
(8S,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 15558445
(13S,17S)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 16757679
(8R,9R,13S,14R,17S)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 6093253
(8R,9S,13R,14R,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 6994197
bis((8R,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol);pentahydrate
CID 138394142
(8S)-7,7,8-trimethyl-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-ol
CID 58697889
(17S)-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 6432311
13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 520471

Frequently Asked Questions

What is the IUPAC name of 3'-ethynylspiro[5,6,8,8a,9,10-hexahydro-4bH-phenanthrene-7,2'-oxirane]-2-ol?
The IUPAC name of 3'-ethynylspiro[5,6,8,8a,9,10-hexahydro-4bH-phenanthrene-7,2'-oxirane]-2-ol (CID 123703346) is 3'-ethynylspiro[5,6,8,8a,9,10-hexahydro-4bH-phenanthrene-7,2'-oxirane]-2-ol.
What is the SMILES notation for 3'-ethynylspiro[5,6,8,8a,9,10-hexahydro-4bH-phenanthrene-7,2'-oxirane]-2-ol?
The canonical SMILES for 3'-ethynylspiro[5,6,8,8a,9,10-hexahydro-4bH-phenanthrene-7,2'-oxirane]-2-ol is C#CC1OC12CCC1c3ccc(O)cc3CCC1C2.
What is the InChIKey of 3'-ethynylspiro[5,6,8,8a,9,10-hexahydro-4bH-phenanthrene-7,2'-oxirane]-2-ol?
The InChIKey is QEBZRLUCINKMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2/c1-2-16-17(19-16)8-7-15-12(10-17)4-3-11-9-13(18)5-6-14(11)15/h1,5-6,9,12,15-16,18H,3-4,7-8,10H2.
What are the key properties of 3'-ethynylspiro[5,6,8,8a,9,10-hexahydro-4bH-phenanthrene-7,2'-oxirane]-2-ol?
3'-ethynylspiro[5,6,8,8a,9,10-hexahydro-4bH-phenanthrene-7,2'-oxirane]-2-ol has a molecular weight of 254.33 g/mol, XLogP of 2.99, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-ethynylspiro[5,6,8,8a,9,10-hexahydro-4bH-phenanthrene-7,2'-oxirane]-2-ol is sourced from PubChem (CID 123703346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).