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

C19H28O3 — CID 162412577

IUPAC(7aR)-4-butyl-5-[2-(1,3-dioxolan-2-yl)ethyl]-7a-methyl-6,7-dihydro-1H-inden-2-one
SMILESCCCCC1=C(CCC2OCCO2)CC[C@]2(C)CC(=O)C=C12
InChIInChI=1S/C19H28O3/c1-3-4-5-16-14(6-7-18-21-10-11-22-18)8-9-19(2)13-15(20)12-17(16)19/h12,18H,3-11,13H2,1-2H3/t19-/m1/s1
InChIKeyASYFTOHNRGCGNS-LJQANCHMSA-N
MW304.43 g/mol
LogP4.33
Rot. Bonds6

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

(7aR)-4-butyl-5-[2-(1,3-dioxolan-2-yl)ethyl]-7a-methyl-6,7-dihydro-1H-inden-2-one (PubChem CID 162412577) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is (7aR)-4-butyl-5-[2-(1,3-dioxolan-2-yl)ethyl]-7a-methyl-6,7-dihydro-1H-inden-2-one.

Molecular Properties

Compound Name(7aR)-4-butyl-5-[2-(1,3-dioxolan-2-yl)ethyl]-7a-methyl-6,7-dihydro-1H-inden-2-one
PubChem CID162412577
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name(7aR)-4-butyl-5-[2-(1,3-dioxolan-2-yl)ethyl]-7a-methyl-6,7-dihydro-1H-inden-2-one
SMILESCCCCC1=C(CCC2OCCO2)CC[C@]2(C)CC(=O)C=C12
InChIInChI=1S/C19H28O3/c1-3-4-5-16-14(6-7-18-21-10-11-22-18)8-9-19(2)13-15(20)12-17(16)19/h12,18H,3-11,13H2,1-2H3/t19-/m1/s1
InChIKeyASYFTOHNRGCGNS-LJQANCHMSA-N
XLogP4.33
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (7aR)-4-butyl-5-[2-(1,3-dioxolan-2-yl)ethyl]-7a-methyl-6,7-dihydro-1H-inden-2-one with MolForge

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Related Compounds

7'a-Methylspiro[1,3-dioxolane-2,5'-1,4,6,7-tetrahydroindene]-2'-one
CID 134838852
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
(1R,6S,9S)-2-[3-(1,3-dioxolan-2-yl)propyl]-6,9-dimethyltricyclo[7.2.1.01,6]dodeca-2,7-dien-4-one
CID 135045465
(3aR,6R)-7-butyl-6-[2-(1,3-dioxolan-2-yl)ethyl]-3a-methyl-3,4,5,6-tetrahydro-1H-inden-2-one
CID 162412578
2-[2-(1,3-Dioxolan-2-yl)ethyl]-3,5,5-trimethylcyclohex-2-en-1-one
CID 16084270
1-[(13'S)-16'-ethyl-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone
CID 121383459
1-[(13'S)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone
CID 121383461
1-[(13'S)-16'-ethenyl-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone
CID 121383481
1-[5-(2,2,4-Trimethyl-1,3-dioxolan-4-yl)pentan-2-yl]inden-4-one
CID 140360876
ethane;1-(13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene]-17'-yl)ethanone
CID 145095735
1-(13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene]-17'-yl)ethanone
CID 145095736
(6R,7R)-7-[3-(1,3-dioxolan-2-yl)-3-methylpent-4-enoyl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one
CID 146260844

Frequently Asked Questions

What is the IUPAC name of (7aR)-4-butyl-5-[2-(1,3-dioxolan-2-yl)ethyl]-7a-methyl-6,7-dihydro-1H-inden-2-one?
The IUPAC name of (7aR)-4-butyl-5-[2-(1,3-dioxolan-2-yl)ethyl]-7a-methyl-6,7-dihydro-1H-inden-2-one (CID 162412577) is (7aR)-4-butyl-5-[2-(1,3-dioxolan-2-yl)ethyl]-7a-methyl-6,7-dihydro-1H-inden-2-one.
What is the SMILES notation for (7aR)-4-butyl-5-[2-(1,3-dioxolan-2-yl)ethyl]-7a-methyl-6,7-dihydro-1H-inden-2-one?
The canonical SMILES for (7aR)-4-butyl-5-[2-(1,3-dioxolan-2-yl)ethyl]-7a-methyl-6,7-dihydro-1H-inden-2-one is CCCCC1=C(CCC2OCCO2)CC[C@]2(C)CC(=O)C=C12.
What is the InChIKey of (7aR)-4-butyl-5-[2-(1,3-dioxolan-2-yl)ethyl]-7a-methyl-6,7-dihydro-1H-inden-2-one?
The InChIKey is ASYFTOHNRGCGNS-LJQANCHMSA-N. The full InChI is InChI=1S/C19H28O3/c1-3-4-5-16-14(6-7-18-21-10-11-22-18)8-9-19(2)13-15(20)12-17(16)19/h12,18H,3-11,13H2,1-2H3/t19-/m1/s1.
What are the key properties of (7aR)-4-butyl-5-[2-(1,3-dioxolan-2-yl)ethyl]-7a-methyl-6,7-dihydro-1H-inden-2-one?
(7aR)-4-butyl-5-[2-(1,3-dioxolan-2-yl)ethyl]-7a-methyl-6,7-dihydro-1H-inden-2-one has a molecular weight of 304.43 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR)-4-butyl-5-[2-(1,3-dioxolan-2-yl)ethyl]-7a-methyl-6,7-dihydro-1H-inden-2-one is sourced from PubChem (CID 162412577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).