1,7a-dimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3,6,7-tetrahydro-1H-inden-5-one

C17H26O3 — CID 91489732

IUPAC1,7a-dimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3,6,7-tetrahydro-1H-inden-5-one
SMILESCC1CCC2=C(CCC3(C)OCCO3)C(=O)CCC21C
InChIInChI=1S/C17H26O3/c1-12-4-5-14-13(15(18)7-8-16(12,14)2)6-9-17(3)19-10-11-20-17/h12H,4-11H2,1-3H3
InChIKeyOTIGPABQEXRYME-UHFFFAOYSA-N
MW278.39 g/mol
LogP3.63
Rot. Bonds3

About 1,7a-dimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3,6,7-tetrahydro-1H-inden-5-one

1,7a-dimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3,6,7-tetrahydro-1H-inden-5-one (PubChem CID 91489732) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is 1,7a-dimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3,6,7-tetrahydro-1H-inden-5-one.

Molecular Properties

Compound Name1,7a-dimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3,6,7-tetrahydro-1H-inden-5-one
PubChem CID91489732
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name1,7a-dimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3,6,7-tetrahydro-1H-inden-5-one
SMILESCC1CCC2=C(CCC3(C)OCCO3)C(=O)CCC21C
InChIInChI=1S/C17H26O3/c1-12-4-5-14-13(15(18)7-8-16(12,14)2)6-9-17(3)19-10-11-20-17/h12H,4-11H2,1-3H3
InChIKeyOTIGPABQEXRYME-UHFFFAOYSA-N
XLogP3.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(7'aS)-7'a-methylspiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one
CID 11052846
(7'aR)-7'a-methylspiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one
CID 10750873
7'a-Methylspiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one
CID 13033857
(3S,3aS,9aR,9bR)-3a-methyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-[(2S)-6-methylheptan-2-yl]-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one
CID 11080518
4a-Methyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 14352391
(3'R,3'aR,10'aS)-3'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-3,4,5,6,7,8,9,10a-octahydro-2H-benzo[f]azulene]-10'-one
CID 53348455
(3'aR,4S,7'aR)-2,2,7'a-trimethylspiro[1,3-dioxolane-4,1'-2,3,3a,4-tetrahydroindene]-5'-one
CID 56958896
(3'R,3'aR)-3'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-3,4,5,6,7,8,9,10a-octahydro-2H-benzo[f]azulene]-10'-one
CID 134840149
5-[(3'aS,4'R,7'aS)-7'a-methyl-6'-prop-1-en-2-ylspiro[1,3-dioxolane-2,1'-3,3a,4,7-tetrahydro-2H-indene]-4'-yl]-2-methylpent-1-en-3-one
CID 134840802
(3'aR,7'aS)-3',3',3'a,7'a-tetramethylspiro[1,3-dioxolane-2,2'-1,4-dihydroindene]-5'-one
CID 135020025
(3'aR,4'R,7'aS)-3',3',3'a,4',7'a-pentamethylspiro[1,3-dioxolane-2,2'-1,4-dihydroindene]-5'-one
CID 135020109
(3'aS,7'aR)-3',3',7'a-trimethylspiro[1,3-dioxolane-2,2'-3a,4-dihydro-1H-indene]-5'-one
CID 135040796

Frequently Asked Questions

What is the IUPAC name of 1,7a-dimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3,6,7-tetrahydro-1H-inden-5-one?
The IUPAC name of 1,7a-dimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3,6,7-tetrahydro-1H-inden-5-one (CID 91489732) is 1,7a-dimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3,6,7-tetrahydro-1H-inden-5-one.
What is the SMILES notation for 1,7a-dimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3,6,7-tetrahydro-1H-inden-5-one?
The canonical SMILES for 1,7a-dimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3,6,7-tetrahydro-1H-inden-5-one is CC1CCC2=C(CCC3(C)OCCO3)C(=O)CCC21C.
What is the InChIKey of 1,7a-dimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3,6,7-tetrahydro-1H-inden-5-one?
The InChIKey is OTIGPABQEXRYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-12-4-5-14-13(15(18)7-8-16(12,14)2)6-9-17(3)19-10-11-20-17/h12H,4-11H2,1-3H3.
What are the key properties of 1,7a-dimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3,6,7-tetrahydro-1H-inden-5-one?
1,7a-dimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3,6,7-tetrahydro-1H-inden-5-one has a molecular weight of 278.39 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7a-dimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3,6,7-tetrahydro-1H-inden-5-one is sourced from PubChem (CID 91489732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).