1,4,7a-trimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1,2,3,3a,6,7-hexahydroinden-5-one

C18H30O3 — CID 91238600

IUPAC1,4,7a-trimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1,2,3,3a,6,7-hexahydroinden-5-one
SMILESCC1CCC2C(C)(CCC3(C)OCCO3)C(=O)CCC12C
InChIInChI=1S/C18H30O3/c1-13-5-6-14-16(13,2)8-7-15(19)17(14,3)9-10-18(4)20-11-12-21-18/h13-14H,5-12H2,1-4H3
InChIKeyBZPJZKHPNZXLLT-UHFFFAOYSA-N
MW294.44 g/mol
LogP3.95
Rot. Bonds3

About 1,4,7a-trimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1,2,3,3a,6,7-hexahydroinden-5-one

1,4,7a-trimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1,2,3,3a,6,7-hexahydroinden-5-one (PubChem CID 91238600) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is 1,4,7a-trimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1,2,3,3a,6,7-hexahydroinden-5-one.

Molecular Properties

Compound Name1,4,7a-trimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1,2,3,3a,6,7-hexahydroinden-5-one
PubChem CID91238600
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Name1,4,7a-trimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1,2,3,3a,6,7-hexahydroinden-5-one
SMILESCC1CCC2C(C)(CCC3(C)OCCO3)C(=O)CCC12C
InChIInChI=1S/C18H30O3/c1-13-5-6-14-16(13,2)8-7-15(19)17(14,3)9-10-18(4)20-11-12-21-18/h13-14H,5-12H2,1-4H3
InChIKeyBZPJZKHPNZXLLT-UHFFFAOYSA-N
XLogP3.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5S,8R,9S,10S,13S,14S,17S)-10,13-Dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 54388685
(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 11100495
(3'aS,7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydroindene]-1'-one
CID 25023483
(3aR,7aS)-3a-prop-2-ynylspiro[1,3,4,6,7,7a-hexahydroindene-2,2'-1,3-dioxolane]-5-one
CID 359512
(3'aR,7'aS)-4',4',7'a-trimethylspiro[1,3-dioxolane-2,5'-3,3a,6,7-tetrahydro-2H-indene]-1'-one
CID 10922603
spiro[1,3-dioxolane-2,1'-3,3a,4,6,7,7a-hexahydro-2H-indene]-5'-one
CID 85287811
(3S,3aS,5aR,6S,9aR,9bR)-3a,6-dimethyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-[(2S)-6-methylheptan-2-yl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one
CID 11123184
(3aS,5aR,8aR,8bR)-3a-methoxy-5a-methyl-1,2,4,5,7,8,8a,8b-octahydrocyclopenta[e][1]benzofuran-6-one
CID 11436041
(3'aR,7'aS)-3'a-methylspiro[1,3-dioxolane-2,6'-2,3,4,5,7,7a-hexahydroindene]-1'-one
CID 60149232
(3'aR,7'aR)-3'a-methylspiro[1,3-dioxolane-2,6'-2,3,4,5,7,7a-hexahydroindene]-1'-one
CID 60149854
(3'R,3'aR,7'aS)-7'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydroindene]-1'-one
CID 62706299
(3'S,3'aR,7'aS)-7'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydroindene]-1'-one
CID 62706300

Frequently Asked Questions

What is the IUPAC name of 1,4,7a-trimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1,2,3,3a,6,7-hexahydroinden-5-one?
The IUPAC name of 1,4,7a-trimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1,2,3,3a,6,7-hexahydroinden-5-one (CID 91238600) is 1,4,7a-trimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1,2,3,3a,6,7-hexahydroinden-5-one.
What is the SMILES notation for 1,4,7a-trimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1,2,3,3a,6,7-hexahydroinden-5-one?
The canonical SMILES for 1,4,7a-trimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1,2,3,3a,6,7-hexahydroinden-5-one is CC1CCC2C(C)(CCC3(C)OCCO3)C(=O)CCC12C.
What is the InChIKey of 1,4,7a-trimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1,2,3,3a,6,7-hexahydroinden-5-one?
The InChIKey is BZPJZKHPNZXLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3/c1-13-5-6-14-16(13,2)8-7-15(19)17(14,3)9-10-18(4)20-11-12-21-18/h13-14H,5-12H2,1-4H3.
What are the key properties of 1,4,7a-trimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1,2,3,3a,6,7-hexahydroinden-5-one?
1,4,7a-trimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1,2,3,3a,6,7-hexahydroinden-5-one has a molecular weight of 294.44 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7a-trimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1,2,3,3a,6,7-hexahydroinden-5-one is sourced from PubChem (CID 91238600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).