8a-ethynyl-1,4a-dimethyl-1,3,4,7,8,9,10,10a-octahydrophenanthrene-2,6-dione

C18H22O2 — CID 144717043

IUPAC8a-ethynyl-1,4a-dimethyl-1,3,4,7,8,9,10,10a-octahydrophenanthrene-2,6-dione
SMILESC#CC12CCC(=O)C=C1C1(C)CCC(=O)C(C)C1CC2
InChIInChI=1S/C18H22O2/c1-4-18-9-5-13(19)11-16(18)17(3)8-7-15(20)12(2)14(17)6-10-18/h1,11-12,14H,5-10H2,2-3H3
InChIKeySCPCLHGDCGEDTC-UHFFFAOYSA-N
MW270.37 g/mol
LogP3.31
Rot. Bonds

About 8a-ethynyl-1,4a-dimethyl-1,3,4,7,8,9,10,10a-octahydrophenanthrene-2,6-dione

8a-ethynyl-1,4a-dimethyl-1,3,4,7,8,9,10,10a-octahydrophenanthrene-2,6-dione (PubChem CID 144717043) has the molecular formula C18H22O2 and a molecular weight of 270.37 g/mol. Its IUPAC name is 8a-ethynyl-1,4a-dimethyl-1,3,4,7,8,9,10,10a-octahydrophenanthrene-2,6-dione.

Molecular Properties

Compound Name8a-ethynyl-1,4a-dimethyl-1,3,4,7,8,9,10,10a-octahydrophenanthrene-2,6-dione
PubChem CID144717043
Molecular FormulaC18H22O2
Molecular Weight270.37 g/mol
Exact Mass270.16
IUPAC Name8a-ethynyl-1,4a-dimethyl-1,3,4,7,8,9,10,10a-octahydrophenanthrene-2,6-dione
SMILESC#CC12CCC(=O)C=C1C1(C)CCC(=O)C(C)C1CC2
InChIInChI=1S/C18H22O2/c1-4-18-9-5-13(19)11-16(18)17(3)8-7-15(20)12(2)14(17)6-10-18/h1,11-12,14H,5-10H2,2-3H3
InChIKeySCPCLHGDCGEDTC-UHFFFAOYSA-N
XLogP3.31
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 8a-ethynyl-1,4a-dimethyl-1,3,4,7,8,9,10,10a-octahydrophenanthrene-2,6-dione with MolForge

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Related Compounds

3-[(1R,4aS,8aS,10aS)-1,4a-dimethyl-2,6-dioxo-1,3,4,7,8,9,10,10a-octahydrophenanthren-8a-yl]prop-2-ynenitrile
CID 70306524
8a-ethynyl-1,1,4a-trimethyl-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-2,6-dione
CID 75631166
(5E)-1,4a,6,6-tetramethyl-5-propylidene-1,3,4,7,8,8a-hexahydronaphthalen-2-one
CID 142265766
(8R,9S,14S)-13-ethynyl-10-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 22799606
(4aS)-4a,7,11a-trimethyl-4,5,6,6a,7,11-hexahydro-3H-naphtho[1,2-f][1,2]benzoxazol-2-one
CID 142265705
methyl (4aS,6aR,6bS,9S,12aS)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylate
CID 138567976
(1S,10aS)-6-methoxy-1,4a-dimethyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one
CID 58886884
(8R,9S,10R,13S,14S)-6,6,17,17-tetrafluoro-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 154141174
(4aS,6aR,6bS,8aS,9S,12aS,14aR,14bS)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylic acid
CID 70808130
(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
(7R,8R,9S,10R,13S,14S,17R)-17-ethynyl-7,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 18595696
(4aS,8aS)-1,1,4a-trimethyl-8a-(4-trimethylsilylbuta-1,3-diynyl)-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-2,6-dione
CID 163710379

Frequently Asked Questions

What is the IUPAC name of 8a-ethynyl-1,4a-dimethyl-1,3,4,7,8,9,10,10a-octahydrophenanthrene-2,6-dione?
The IUPAC name of 8a-ethynyl-1,4a-dimethyl-1,3,4,7,8,9,10,10a-octahydrophenanthrene-2,6-dione (CID 144717043) is 8a-ethynyl-1,4a-dimethyl-1,3,4,7,8,9,10,10a-octahydrophenanthrene-2,6-dione.
What is the SMILES notation for 8a-ethynyl-1,4a-dimethyl-1,3,4,7,8,9,10,10a-octahydrophenanthrene-2,6-dione?
The canonical SMILES for 8a-ethynyl-1,4a-dimethyl-1,3,4,7,8,9,10,10a-octahydrophenanthrene-2,6-dione is C#CC12CCC(=O)C=C1C1(C)CCC(=O)C(C)C1CC2.
What is the InChIKey of 8a-ethynyl-1,4a-dimethyl-1,3,4,7,8,9,10,10a-octahydrophenanthrene-2,6-dione?
The InChIKey is SCPCLHGDCGEDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O2/c1-4-18-9-5-13(19)11-16(18)17(3)8-7-15(20)12(2)14(17)6-10-18/h1,11-12,14H,5-10H2,2-3H3.
What are the key properties of 8a-ethynyl-1,4a-dimethyl-1,3,4,7,8,9,10,10a-octahydrophenanthrene-2,6-dione?
8a-ethynyl-1,4a-dimethyl-1,3,4,7,8,9,10,10a-octahydrophenanthrene-2,6-dione has a molecular weight of 270.37 g/mol, XLogP of 3.31, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8a-ethynyl-1,4a-dimethyl-1,3,4,7,8,9,10,10a-octahydrophenanthrene-2,6-dione is sourced from PubChem (CID 144717043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).