3-ethynyl-3-hydroxy-3a-methyl-7-methylidenespiro[2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene-6,2'-cyclopentane]-1'-one

C21H28O2 — CID 53463503

IUPAC3-ethynyl-3-hydroxy-3a-methyl-7-methylidenespiro[2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene-6,2'-cyclopentane]-1'-one
SMILESC#CC1(O)CCC2C3CCC(=C)C4(CCCC4=O)C3CCC21C
InChIInChI=1S/C21H28O2/c1-4-20(23)13-10-16-15-8-7-14(2)21(11-5-6-18(21)22)17(15)9-12-19(16,20)3/h1,15-17,23H,2,5-13H2,3H3
InChIKeyNBAYWSQXNIPUON-UHFFFAOYSA-N
MW312.45 g/mol
LogP3.88
Rot. Bonds

About 3-ethynyl-3-hydroxy-3a-methyl-7-methylidenespiro[2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene-6,2'-cyclopentane]-1'-one

3-ethynyl-3-hydroxy-3a-methyl-7-methylidenespiro[2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene-6,2'-cyclopentane]-1'-one (PubChem CID 53463503) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is 3-ethynyl-3-hydroxy-3a-methyl-7-methylidenespiro[2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene-6,2'-cyclopentane]-1'-one.

Molecular Properties

Compound Name3-ethynyl-3-hydroxy-3a-methyl-7-methylidenespiro[2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene-6,2'-cyclopentane]-1'-one
PubChem CID53463503
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name3-ethynyl-3-hydroxy-3a-methyl-7-methylidenespiro[2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene-6,2'-cyclopentane]-1'-one
SMILESC#CC1(O)CCC2C3CCC(=C)C4(CCCC4=O)C3CCC21C
InChIInChI=1S/C21H28O2/c1-4-20(23)13-10-16-15-8-7-14(2)21(11-5-6-18(21)22)17(15)9-12-19(16,20)3/h1,15-17,23H,2,5-13H2,3H3
InChIKeyNBAYWSQXNIPUON-UHFFFAOYSA-N
XLogP3.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-ethynyl-3-hydroxy-3a-methyl-7-methylidenespiro[2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene-6,2'-cyclopentane]-1'-one with MolForge

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Related Compounds

(9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 89336606
(8R,9S,10R,13S,14S,17R)-4-chloro-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 15485743
(8R,9R,10S,13S,14S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 87315879
17-ethynyl-17-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 4555496
(8S,9R,10S,13R,14R,17R)-17-ethynyl-10-hydroperoxy-17-hydroxy-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124936512
(8S,9R,13S,14R,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 7061271
(8R,9S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22852840
(3S,8S,9R,10R,13S,14R,17R)-17-ethynyl-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 11868891
(3aS,3bR,9aR,9bR,11aS)-1-ethynyl-1-hydroxy-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
CID 87643877
17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 4536
(5R,8R,9S,10S,13R,14R,17S)-17-ethynyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 11867794
(5S,8R,9S,10S,13S,14S,17S)-17-ethynyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 99566191

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-3-hydroxy-3a-methyl-7-methylidenespiro[2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene-6,2'-cyclopentane]-1'-one?
The IUPAC name of 3-ethynyl-3-hydroxy-3a-methyl-7-methylidenespiro[2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene-6,2'-cyclopentane]-1'-one (CID 53463503) is 3-ethynyl-3-hydroxy-3a-methyl-7-methylidenespiro[2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene-6,2'-cyclopentane]-1'-one.
What is the SMILES notation for 3-ethynyl-3-hydroxy-3a-methyl-7-methylidenespiro[2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene-6,2'-cyclopentane]-1'-one?
The canonical SMILES for 3-ethynyl-3-hydroxy-3a-methyl-7-methylidenespiro[2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene-6,2'-cyclopentane]-1'-one is C#CC1(O)CCC2C3CCC(=C)C4(CCCC4=O)C3CCC21C.
What is the InChIKey of 3-ethynyl-3-hydroxy-3a-methyl-7-methylidenespiro[2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene-6,2'-cyclopentane]-1'-one?
The InChIKey is NBAYWSQXNIPUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O2/c1-4-20(23)13-10-16-15-8-7-14(2)21(11-5-6-18(21)22)17(15)9-12-19(16,20)3/h1,15-17,23H,2,5-13H2,3H3.
What are the key properties of 3-ethynyl-3-hydroxy-3a-methyl-7-methylidenespiro[2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene-6,2'-cyclopentane]-1'-one?
3-ethynyl-3-hydroxy-3a-methyl-7-methylidenespiro[2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene-6,2'-cyclopentane]-1'-one has a molecular weight of 312.45 g/mol, XLogP of 3.88, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-3-hydroxy-3a-methyl-7-methylidenespiro[2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene-6,2'-cyclopentane]-1'-one is sourced from PubChem (CID 53463503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).