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

C18H28O3 — CID 10085739

IUPAC(3S,3aS,7aS)-7-[2-(1,3-dioxolan-2-yl)ethyl]-7a-methyl-3-propan-2-yl-2,3,3a,4-tetrahydro-1H-inden-5-one
SMILESCC(C)[C@@H]1CC[C@]2(C)C(CCC3OCCO3)=CC(=O)C[C@@H]12
InChIInChI=1S/C18H28O3/c1-12(2)15-6-7-18(3)13(10-14(19)11-16(15)18)4-5-17-20-8-9-21-17/h10,12,15-17H,4-9,11H2,1-3H3/t15-,16-,18+/m0/s1
InChIKeyUOODQUBBFLQMDC-XYJFISCASA-N
MW292.42 g/mol
LogP3.73
Rot. Bonds4

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

(3S,3aS,7aS)-7-[2-(1,3-dioxolan-2-yl)ethyl]-7a-methyl-3-propan-2-yl-2,3,3a,4-tetrahydro-1H-inden-5-one (PubChem CID 10085739) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is (3S,3aS,7aS)-7-[2-(1,3-dioxolan-2-yl)ethyl]-7a-methyl-3-propan-2-yl-2,3,3a,4-tetrahydro-1H-inden-5-one.

Molecular Properties

Compound Name(3S,3aS,7aS)-7-[2-(1,3-dioxolan-2-yl)ethyl]-7a-methyl-3-propan-2-yl-2,3,3a,4-tetrahydro-1H-inden-5-one
PubChem CID10085739
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name(3S,3aS,7aS)-7-[2-(1,3-dioxolan-2-yl)ethyl]-7a-methyl-3-propan-2-yl-2,3,3a,4-tetrahydro-1H-inden-5-one
SMILESCC(C)[C@@H]1CC[C@]2(C)C(CCC3OCCO3)=CC(=O)C[C@@H]12
InChIInChI=1S/C18H28O3/c1-12(2)15-6-7-18(3)13(10-14(19)11-16(15)18)4-5-17-20-8-9-21-17/h10,12,15-17H,4-9,11H2,1-3H3/t15-,16-,18+/m0/s1
InChIKeyUOODQUBBFLQMDC-XYJFISCASA-N
XLogP3.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S,3aS,7aS)-7-[2-(1,3-dioxolan-2-yl)ethyl]-7a-methyl-3-propan-2-yl-2,3,3a,4-tetrahydro-1H-inden-5-one with MolForge

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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
2-[(1S,3R)-2,2-dimethyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclopropyl]cyclopent-2-en-1-one
CID 11118947
(3aS,4R,6aR)-3a-[3-(methoxymethoxy)propyl]-3,4-dimethyl-4,5,6,6a-tetrahydropentalen-1-one
CID 11807157
2-[2,2-Dimethyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclopropyl]cyclopent-2-en-1-one
CID 15414495
(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
5-(1,3-Dioxolan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 75048510
7'a-Methylspiro[1,3-dioxolane-2,5'-1,4,6,7-tetrahydroindene]-2'-one
CID 134838852
(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
4-Methyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohex-2-en-1-one
CID 135016162

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,7aS)-7-[2-(1,3-dioxolan-2-yl)ethyl]-7a-methyl-3-propan-2-yl-2,3,3a,4-tetrahydro-1H-inden-5-one?
The IUPAC name of (3S,3aS,7aS)-7-[2-(1,3-dioxolan-2-yl)ethyl]-7a-methyl-3-propan-2-yl-2,3,3a,4-tetrahydro-1H-inden-5-one (CID 10085739) is (3S,3aS,7aS)-7-[2-(1,3-dioxolan-2-yl)ethyl]-7a-methyl-3-propan-2-yl-2,3,3a,4-tetrahydro-1H-inden-5-one.
What is the SMILES notation for (3S,3aS,7aS)-7-[2-(1,3-dioxolan-2-yl)ethyl]-7a-methyl-3-propan-2-yl-2,3,3a,4-tetrahydro-1H-inden-5-one?
The canonical SMILES for (3S,3aS,7aS)-7-[2-(1,3-dioxolan-2-yl)ethyl]-7a-methyl-3-propan-2-yl-2,3,3a,4-tetrahydro-1H-inden-5-one is CC(C)[C@@H]1CC[C@]2(C)C(CCC3OCCO3)=CC(=O)C[C@@H]12.
What is the InChIKey of (3S,3aS,7aS)-7-[2-(1,3-dioxolan-2-yl)ethyl]-7a-methyl-3-propan-2-yl-2,3,3a,4-tetrahydro-1H-inden-5-one?
The InChIKey is UOODQUBBFLQMDC-XYJFISCASA-N. The full InChI is InChI=1S/C18H28O3/c1-12(2)15-6-7-18(3)13(10-14(19)11-16(15)18)4-5-17-20-8-9-21-17/h10,12,15-17H,4-9,11H2,1-3H3/t15-,16-,18+/m0/s1.
What are the key properties of (3S,3aS,7aS)-7-[2-(1,3-dioxolan-2-yl)ethyl]-7a-methyl-3-propan-2-yl-2,3,3a,4-tetrahydro-1H-inden-5-one?
(3S,3aS,7aS)-7-[2-(1,3-dioxolan-2-yl)ethyl]-7a-methyl-3-propan-2-yl-2,3,3a,4-tetrahydro-1H-inden-5-one has a molecular weight of 292.42 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,7aS)-7-[2-(1,3-dioxolan-2-yl)ethyl]-7a-methyl-3-propan-2-yl-2,3,3a,4-tetrahydro-1H-inden-5-one is sourced from PubChem (CID 10085739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).