1-[(1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethoxy-1-methylcyclohexyl]ethanone

C16H28O5 — CID 11243528

IUPAC1-[(1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethoxy-1-methylcyclohexyl]ethanone
SMILESCOC1(OC)CC[C@@](C)(C(C)=O)[C@H]([C@H]2COC(C)(C)O2)C1
InChIInChI=1S/C16H28O5/c1-11(17)15(4)7-8-16(18-5,19-6)9-12(15)13-10-20-14(2,3)21-13/h12-13H,7-10H2,1-6H3/t12-,13+,15-/m0/s1
InChIKeyXILFWPRDIDADMO-GUTXKFCHSA-N
MW300.39 g/mol
LogP2.52
Rot. Bonds4

About 1-[(1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethoxy-1-methylcyclohexyl]ethanone

1-[(1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethoxy-1-methylcyclohexyl]ethanone (PubChem CID 11243528) has the molecular formula C16H28O5 and a molecular weight of 300.39 g/mol. Its IUPAC name is 1-[(1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethoxy-1-methylcyclohexyl]ethanone.

Molecular Properties

Compound Name1-[(1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethoxy-1-methylcyclohexyl]ethanone
PubChem CID11243528
Molecular FormulaC16H28O5
Molecular Weight300.39 g/mol
Exact Mass300.19
IUPAC Name1-[(1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethoxy-1-methylcyclohexyl]ethanone
SMILESCOC1(OC)CC[C@@](C)(C(C)=O)[C@H]([C@H]2COC(C)(C)O2)C1
InChIInChI=1S/C16H28O5/c1-11(17)15(4)7-8-16(18-5,19-6)9-12(15)13-10-20-14(2,3)21-13/h12-13H,7-10H2,1-6H3/t12-,13+,15-/m0/s1
InChIKeyXILFWPRDIDADMO-GUTXKFCHSA-N
XLogP2.52
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(1S,5S,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-dimethyl-2,4-dioxabicyclo[3.1.1]heptan-1-ol
CID 98549014
methyl (4S,5S)-5-[(4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 154706321
methyl (4R,5R)-5-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 156595132
(4S)-2,2-dimethyl-4-[(1R,2R)-2-methyl-2-nitrocyclopropyl]-1,3-dioxolane
CID 10559989
4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4,4-dimethylcyclopentyl]-2,2-dimethyl-1,3-dioxolane
CID 70943603
methyl 2,2-dimethyl-(4,5-13C2)1,3-dioxolane-4-carboxylate
CID 169439042
(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methoxyoxolan-3-one
CID 101124639
trans-methyl (1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate
CID 101253241
2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine-6-carboxylic acid
CID 142006736
cis-methyl (1S,3R)-1-cyano-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylcyclopropane-1-carboxylate
CID 177456537
methyl (1S,2S,3S,4R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 51014980
2-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,4-dihydroxy-2H-furan-5-one
CID 54676508

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethoxy-1-methylcyclohexyl]ethanone?
The IUPAC name of 1-[(1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethoxy-1-methylcyclohexyl]ethanone (CID 11243528) is 1-[(1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethoxy-1-methylcyclohexyl]ethanone.
What is the SMILES notation for 1-[(1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethoxy-1-methylcyclohexyl]ethanone?
The canonical SMILES for 1-[(1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethoxy-1-methylcyclohexyl]ethanone is COC1(OC)CC[C@@](C)(C(C)=O)[C@H]([C@H]2COC(C)(C)O2)C1.
What is the InChIKey of 1-[(1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethoxy-1-methylcyclohexyl]ethanone?
The InChIKey is XILFWPRDIDADMO-GUTXKFCHSA-N. The full InChI is InChI=1S/C16H28O5/c1-11(17)15(4)7-8-16(18-5,19-6)9-12(15)13-10-20-14(2,3)21-13/h12-13H,7-10H2,1-6H3/t12-,13+,15-/m0/s1.
What are the key properties of 1-[(1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethoxy-1-methylcyclohexyl]ethanone?
1-[(1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethoxy-1-methylcyclohexyl]ethanone has a molecular weight of 300.39 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethoxy-1-methylcyclohexyl]ethanone is sourced from PubChem (CID 11243528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).