1-[(1R,5R,6S)-6-(1,3-dioxolan-2-yl)-5,6-dimethylcyclohex-2-en-1-yl]propan-2-one

C14H22O3 — CID 102516921

IUPAC1-[(1R,5R,6S)-6-(1,3-dioxolan-2-yl)-5,6-dimethylcyclohex-2-en-1-yl]propan-2-one
SMILESCC(=O)C[C@@H]1C=CC[C@@H](C)[C@]1(C)C1OCCO1
InChIInChI=1S/C14H22O3/c1-10-5-4-6-12(9-11(2)15)14(10,3)13-16-7-8-17-13/h4,6,10,12-13H,5,7-9H2,1-3H3/t10-,12+,14+/m1/s1
InChIKeyFWEFAKVPAZCLLR-OSMZGAPFSA-N
MW238.33 g/mol
LogP2.56
Rot. Bonds3

About 1-[(1R,5R,6S)-6-(1,3-dioxolan-2-yl)-5,6-dimethylcyclohex-2-en-1-yl]propan-2-one

1-[(1R,5R,6S)-6-(1,3-dioxolan-2-yl)-5,6-dimethylcyclohex-2-en-1-yl]propan-2-one (PubChem CID 102516921) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 1-[(1R,5R,6S)-6-(1,3-dioxolan-2-yl)-5,6-dimethylcyclohex-2-en-1-yl]propan-2-one.

Molecular Properties

Compound Name1-[(1R,5R,6S)-6-(1,3-dioxolan-2-yl)-5,6-dimethylcyclohex-2-en-1-yl]propan-2-one
PubChem CID102516921
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name1-[(1R,5R,6S)-6-(1,3-dioxolan-2-yl)-5,6-dimethylcyclohex-2-en-1-yl]propan-2-one
SMILESCC(=O)C[C@@H]1C=CC[C@@H](C)[C@]1(C)C1OCCO1
InChIInChI=1S/C14H22O3/c1-10-5-4-6-12(9-11(2)15)14(10,3)13-16-7-8-17-13/h4,6,10,12-13H,5,7-9H2,1-3H3/t10-,12+,14+/m1/s1
InChIKeyFWEFAKVPAZCLLR-OSMZGAPFSA-N
XLogP2.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(1R,5R,6S)-6-(1,3-dioxolan-2-yl)-5,6-dimethylcyclohex-2-en-1-yl]propan-2-one with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[(1R,5R,6S)-6-(1,3-dioxolan-2-yl)-5,6-dimethylcyclohex-2-en-1-yl]acetate
CID 44603759
5-(1,3-Dioxolan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 75048510
(1R,4aS,8aS)-1-((1,3-dioxolan-2-yl)methyl)-5,5,8a-trimethyl-3,4,4a,5,8,8a-hexahydronaphthalen-2(1H)-one
CID 127054619
(9'aS)-6',9'a-dimethylspiro[1,3-dioxolane-2,1'-2,3,4,6,8,9-hexahydrobenzo[7]annulene]-7'-one
CID 135020574
4-[2-(2-Methyl-1,3-dioxolan-2-yl)ethyl]-4-prop-2-enylcyclohex-2-en-1-one
CID 139249584
4-[1,3]Dioxolan-2-yl-3,4-dimethyl-cyclohex-2-enone
CID 552123
4-(2-Butyl-1,3-dioxolan-2-yl)-4-methylcyclohex-2-en-1-one
CID 68209671
1-(1,3-dioxolan-2-yl)-2-methyl-3-[(4S)-4-propylcyclohexen-1-yl]propan-1-one
CID 139533951
1-(1,3-Dioxolan-2-yl)-2-methyl-3-(4-propylcyclohexen-1-yl)propan-1-one
CID 156200529
3-[2-(1,3-Dioxolan-2-yl)ethyl]-5,5-dimethylcyclohex-2-en-1-one
CID 10331223
(E)-6-bromo-1-[5-(1,3-dioxolan-2-yl)-2,6,6-trimethylcyclohexen-1-yl]hex-2-en-1-one
CID 10619202
(1R,5S,8S)-8-(2,2-dimethoxyethyl)-1-methylbicyclo[3.2.1]oct-6-en-2-one
CID 10799174

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5R,6S)-6-(1,3-dioxolan-2-yl)-5,6-dimethylcyclohex-2-en-1-yl]propan-2-one?
The IUPAC name of 1-[(1R,5R,6S)-6-(1,3-dioxolan-2-yl)-5,6-dimethylcyclohex-2-en-1-yl]propan-2-one (CID 102516921) is 1-[(1R,5R,6S)-6-(1,3-dioxolan-2-yl)-5,6-dimethylcyclohex-2-en-1-yl]propan-2-one.
What is the SMILES notation for 1-[(1R,5R,6S)-6-(1,3-dioxolan-2-yl)-5,6-dimethylcyclohex-2-en-1-yl]propan-2-one?
The canonical SMILES for 1-[(1R,5R,6S)-6-(1,3-dioxolan-2-yl)-5,6-dimethylcyclohex-2-en-1-yl]propan-2-one is CC(=O)C[C@@H]1C=CC[C@@H](C)[C@]1(C)C1OCCO1.
What is the InChIKey of 1-[(1R,5R,6S)-6-(1,3-dioxolan-2-yl)-5,6-dimethylcyclohex-2-en-1-yl]propan-2-one?
The InChIKey is FWEFAKVPAZCLLR-OSMZGAPFSA-N. The full InChI is InChI=1S/C14H22O3/c1-10-5-4-6-12(9-11(2)15)14(10,3)13-16-7-8-17-13/h4,6,10,12-13H,5,7-9H2,1-3H3/t10-,12+,14+/m1/s1.
What are the key properties of 1-[(1R,5R,6S)-6-(1,3-dioxolan-2-yl)-5,6-dimethylcyclohex-2-en-1-yl]propan-2-one?
1-[(1R,5R,6S)-6-(1,3-dioxolan-2-yl)-5,6-dimethylcyclohex-2-en-1-yl]propan-2-one has a molecular weight of 238.33 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5R,6S)-6-(1,3-dioxolan-2-yl)-5,6-dimethylcyclohex-2-en-1-yl]propan-2-one is sourced from PubChem (CID 102516921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).