2,6-diethynyl-3a,5a,9-trimethyl-1,3,3b,4,5,7,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e]indene-2,6-diol

C23H32O2 — CID 53463665

IUPAC2,6-diethynyl-3a,5a,9-trimethyl-1,3,3b,4,5,7,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e]indene-2,6-diol
SMILESC#CC1(O)CC2CC(C)C3C(CCC4(C)C3CCC4(O)C#C)C2(C)C1
InChIInChI=1S/C23H32O2/c1-6-22(24)13-16-12-15(3)19-17(20(16,4)14-22)8-10-21(5)18(19)9-11-23(21,25)7-2/h1-2,15-19,24-25H,8-14H2,3-5H3
InChIKeyIQVIPGMGOUKLCM-UHFFFAOYSA-N
MW340.51 g/mol
LogP3.61
Rot. Bonds

About 2,6-diethynyl-3a,5a,9-trimethyl-1,3,3b,4,5,7,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e]indene-2,6-diol

2,6-diethynyl-3a,5a,9-trimethyl-1,3,3b,4,5,7,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e]indene-2,6-diol (PubChem CID 53463665) has the molecular formula C23H32O2 and a molecular weight of 340.51 g/mol. Its IUPAC name is 2,6-diethynyl-3a,5a,9-trimethyl-1,3,3b,4,5,7,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e]indene-2,6-diol.

Molecular Properties

Compound Name2,6-diethynyl-3a,5a,9-trimethyl-1,3,3b,4,5,7,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e]indene-2,6-diol
PubChem CID53463665
Molecular FormulaC23H32O2
Molecular Weight340.51 g/mol
Exact Mass340.24
IUPAC Name2,6-diethynyl-3a,5a,9-trimethyl-1,3,3b,4,5,7,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e]indene-2,6-diol
SMILESC#CC1(O)CC2CC(C)C3C(CCC4(C)C3CCC4(O)C#C)C2(C)C1
InChIInChI=1S/C23H32O2/c1-6-22(24)13-16-12-15(3)19-17(20(16,4)14-22)8-10-21(5)18(19)9-11-23(21,25)7-2/h1-2,15-19,24-25H,8-14H2,3-5H3
InChIKeyIQVIPGMGOUKLCM-UHFFFAOYSA-N
XLogP3.61
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.51
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,6-diethynyl-3a,5a,9-trimethyl-1,3,3b,4,5,7,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e]indene-2,6-diol with MolForge

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Related Compounds

(3S,5S,8R,9S,10S,13S,14S,17S)-3,17-diethynyl-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 99566155
(3R,5R,8R,9S,10S,13S,14S,17S)-3,17-diethynyl-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 99566156
(3R,5S,8R,9S,10S,13R,14R,17S)-3,17-diethynyl-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 11867691
(3S,5S,7S,8R,9S,10S,13S,14S,17R)-17-ethynyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,7,17-triol
CID 87752246
(3R,4R,7S,8R,9S,10R,13S,14S,17R)-17-ethynyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,4,7,17-tetrol
CID 87752129
(8R,9R,10R,13S,14S)-17-ethynyl-3,7,17-trihydroxy-10,13-dimethyl-2,3,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-4-one
CID 91426075
(3S,7R,8S,9S,10S,13S,14S,17R)-17-ethynyl-7,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,10,17-triol
CID 42634301
(7R,17R)-17-ethynyl-7,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 170257441
(3R,5S,8R,9S,10S,13S,14R,17R)-17-ethynyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 11868790
(5R,7S,8R,9S,10S,13S,14S,17R)-17-hydroxy-7,10,13,17-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 99571178
(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 2,6-diethynyl-3a,5a,9-trimethyl-1,3,3b,4,5,7,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e]indene-2,6-diol?
The IUPAC name of 2,6-diethynyl-3a,5a,9-trimethyl-1,3,3b,4,5,7,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e]indene-2,6-diol (CID 53463665) is 2,6-diethynyl-3a,5a,9-trimethyl-1,3,3b,4,5,7,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e]indene-2,6-diol.
What is the SMILES notation for 2,6-diethynyl-3a,5a,9-trimethyl-1,3,3b,4,5,7,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e]indene-2,6-diol?
The canonical SMILES for 2,6-diethynyl-3a,5a,9-trimethyl-1,3,3b,4,5,7,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e]indene-2,6-diol is C#CC1(O)CC2CC(C)C3C(CCC4(C)C3CCC4(O)C#C)C2(C)C1.
What is the InChIKey of 2,6-diethynyl-3a,5a,9-trimethyl-1,3,3b,4,5,7,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e]indene-2,6-diol?
The InChIKey is IQVIPGMGOUKLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O2/c1-6-22(24)13-16-12-15(3)19-17(20(16,4)14-22)8-10-21(5)18(19)9-11-23(21,25)7-2/h1-2,15-19,24-25H,8-14H2,3-5H3.
What are the key properties of 2,6-diethynyl-3a,5a,9-trimethyl-1,3,3b,4,5,7,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e]indene-2,6-diol?
2,6-diethynyl-3a,5a,9-trimethyl-1,3,3b,4,5,7,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e]indene-2,6-diol has a molecular weight of 340.51 g/mol, XLogP of 3.61, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diethynyl-3a,5a,9-trimethyl-1,3,3b,4,5,7,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e]indene-2,6-diol is sourced from PubChem (CID 53463665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).