ethane;5-(5-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-3-methylidenepentan-2-one;methyl 2,3-dihydrothiophene-5-carboxylate;methyl thiophene-2-carboxylate

C31H48O5S2 — CID 144732281

IUPACethane;5-(5-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-3-methylidenepentan-2-one;methyl 2,3-dihydrothiophene-5-carboxylate;methyl thiophene-2-carboxylate
SMILESC=C(CCC1CCCC2C(C)CCCC12)C(C)=O.CC.COC(=O)C1=CCCS1.COC(=O)c1cccs1
InChIInChI=1S/C17H28O.C6H8O2S.C6H6O2S.C2H6/c1-12(14(3)18)10-11-15-7-5-8-16-13(2)6-4-9-17(15)16;2*1-8-6(7)5-3-2-4-9-5;1-2/h13,15-17H,1,4-11H2,2-3H3;3H,2,4H2,1H3;2-4H,1H3;1-2H3
InChIKeyQKJCQXVIIQFKDA-UHFFFAOYSA-N
MW564.85 g/mol
LogP8.51
Rot. Bonds6

About ethane;5-(5-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-3-methylidenepentan-2-one;methyl 2,3-dihydrothiophene-5-carboxylate;methyl thiophene-2-carboxylate

ethane;5-(5-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-3-methylidenepentan-2-one;methyl 2,3-dihydrothiophene-5-carboxylate;methyl thiophene-2-carboxylate (PubChem CID 144732281) has the molecular formula C31H48O5S2 and a molecular weight of 564.85 g/mol. Its IUPAC name is ethane;5-(5-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-3-methylidenepentan-2-one;methyl 2,3-dihydrothiophene-5-carboxylate;methyl thiophene-2-carboxylate.

Molecular Properties

Compound Nameethane;5-(5-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-3-methylidenepentan-2-one;methyl 2,3-dihydrothiophene-5-carboxylate;methyl thiophene-2-carboxylate
PubChem CID144732281
Molecular FormulaC31H48O5S2
Molecular Weight564.85 g/mol
Exact Mass564.29
IUPAC Nameethane;5-(5-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-3-methylidenepentan-2-one;methyl 2,3-dihydrothiophene-5-carboxylate;methyl thiophene-2-carboxylate
SMILESC=C(CCC1CCCC2C(C)CCCC12)C(C)=O.CC.COC(=O)C1=CCCS1.COC(=O)c1cccs1
InChIInChI=1S/C17H28O.C6H8O2S.C6H6O2S.C2H6/c1-12(14(3)18)10-11-15-7-5-8-16-13(2)6-4-9-17(15)16;2*1-8-6(7)5-3-2-4-9-5;1-2/h13,15-17H,1,4-11H2,2-3H3;3H,2,4H2,1H3;2-4H,1H3;1-2H3
InChIKeyQKJCQXVIIQFKDA-UHFFFAOYSA-N
XLogP8.51
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.85
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethane;5-(5-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-3-methylidenepentan-2-one;methyl 2,3-dihydrothiophene-5-carboxylate;methyl thiophene-2-carboxylate with MolForge

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Related Compounds

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methyl 2-[cyclopentyl(thiophene-2-carbonyl)amino]acetate
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8,8-dimethyl-2-methylidenespiro[4a,4b,5,6,7,8a,9,10a-octahydro-4H-phenanthrene-3,1'-cyclopropane]-1,10-dione;bis(methyl thiophene-2-carboxylate)
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N-[3-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-3-oxopropyl]thiophene-2-carboxamide
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CID 102960564
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Frequently Asked Questions

What is the IUPAC name of ethane;5-(5-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-3-methylidenepentan-2-one;methyl 2,3-dihydrothiophene-5-carboxylate;methyl thiophene-2-carboxylate?
The IUPAC name of ethane;5-(5-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-3-methylidenepentan-2-one;methyl 2,3-dihydrothiophene-5-carboxylate;methyl thiophene-2-carboxylate (CID 144732281) is ethane;5-(5-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-3-methylidenepentan-2-one;methyl 2,3-dihydrothiophene-5-carboxylate;methyl thiophene-2-carboxylate.
What is the SMILES notation for ethane;5-(5-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-3-methylidenepentan-2-one;methyl 2,3-dihydrothiophene-5-carboxylate;methyl thiophene-2-carboxylate?
The canonical SMILES for ethane;5-(5-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-3-methylidenepentan-2-one;methyl 2,3-dihydrothiophene-5-carboxylate;methyl thiophene-2-carboxylate is C=C(CCC1CCCC2C(C)CCCC12)C(C)=O.CC.COC(=O)C1=CCCS1.COC(=O)c1cccs1.
What is the InChIKey of ethane;5-(5-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-3-methylidenepentan-2-one;methyl 2,3-dihydrothiophene-5-carboxylate;methyl thiophene-2-carboxylate?
The InChIKey is QKJCQXVIIQFKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O.C6H8O2S.C6H6O2S.C2H6/c1-12(14(3)18)10-11-15-7-5-8-16-13(2)6-4-9-17(15)16;2*1-8-6(7)5-3-2-4-9-5;1-2/h13,15-17H,1,4-11H2,2-3H3;3H,2,4H2,1H3;2-4H,1H3;1-2H3.
What are the key properties of ethane;5-(5-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-3-methylidenepentan-2-one;methyl 2,3-dihydrothiophene-5-carboxylate;methyl thiophene-2-carboxylate?
ethane;5-(5-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-3-methylidenepentan-2-one;methyl 2,3-dihydrothiophene-5-carboxylate;methyl thiophene-2-carboxylate has a molecular weight of 564.85 g/mol, XLogP of 8.51, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-(5-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-3-methylidenepentan-2-one;methyl 2,3-dihydrothiophene-5-carboxylate;methyl thiophene-2-carboxylate is sourced from PubChem (CID 144732281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).