methyl 3-acetyloxy-2-(acetyloxymethyl)-4,4-dimethylcyclopentane-1-carboxylate

C14H22O6 — CID 598336

IUPACmethyl 3-acetyloxy-2-(acetyloxymethyl)-4,4-dimethylcyclopentane-1-carboxylate
SMILESCOC(=O)C1CC(C)(C)C(OC(C)=O)C1COC(C)=O
InChIInChI=1S/C14H22O6/c1-8(15)19-7-11-10(13(17)18-5)6-14(3,4)12(11)20-9(2)16/h10-12H,6-7H2,1-5H3
InChIKeyBIOWAVDPPNTWLN-UHFFFAOYSA-N
MW286.32 g/mol
LogP1.32
Rot. Bonds4

About methyl 3-acetyloxy-2-(acetyloxymethyl)-4,4-dimethylcyclopentane-1-carboxylate

methyl 3-acetyloxy-2-(acetyloxymethyl)-4,4-dimethylcyclopentane-1-carboxylate (PubChem CID 598336) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is methyl 3-acetyloxy-2-(acetyloxymethyl)-4,4-dimethylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-acetyloxy-2-(acetyloxymethyl)-4,4-dimethylcyclopentane-1-carboxylate
PubChem CID598336
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Namemethyl 3-acetyloxy-2-(acetyloxymethyl)-4,4-dimethylcyclopentane-1-carboxylate
SMILESCOC(=O)C1CC(C)(C)C(OC(C)=O)C1COC(C)=O
InChIInChI=1S/C14H22O6/c1-8(15)19-7-11-10(13(17)18-5)6-14(3,4)12(11)20-9(2)16/h10-12H,6-7H2,1-5H3
InChIKeyBIOWAVDPPNTWLN-UHFFFAOYSA-N
XLogP1.32
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

((3aR,4S,5R,6aS)-5-Acetoxy-2-oxohexahydro-2H-cyclopenta[b]furan-4-yl)methyl acetate
CID 363762
Dimethyl 2-(3-methoxy-1,2,2-trimethylcyclopentyl)propanedioate
CID 3936007
methyl (4aR,5S,6S,7aS)-2,2,5-trimethyl-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxine-6-carboxylate
CID 10889663
[(3aR,4S,5R,6aS)-4-(methoxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate
CID 11183771
(3aR,4S,5R,6aS)-Hexahydro-5-methoxy-4-(methoxymethyl)-2H-cyclopentafuran-2-one
CID 25020818
trans-diethyl (3R,4S)-3-hydroxy-3,4-dimethylcyclopentane-1,1-dicarboxylate
CID 389878
Cyclopentanepropanoic acid, 3,5-bis(acetyloxy)-2-[3,8-bis(acetyloxy)octyl]-, methyl ester
CID 629306
Tert-butyl 2-(2-fluoro-3-methylbutyl)-3-methoxy-4-(methoxymethyl)cyclopentane-1-carboxylate
CID 131967741
Ethyl 2-ethyl-4-fluorooxycyclopentane-1-carboxylate
CID 166968041
4-((Acetyloxy)methyl)-2-oxohexahydro-2H-cyclopenta[b]furan-5-yl acetate
CID 494700
(3aS,4R,5S,6aR)-5-(Acetyloxy)-4-((acetyloxy)methyl)hexahydro-2H-cyclopenta(b)furan-2-one
CID 58620334
(3Ar,4r,5s,6as)-4-[(acetyloxy)methyl]-1-oxo-hexahydro-1h-cyclopenta[c]furan-5-yl acetate
CID 129759863

Frequently Asked Questions

What is the IUPAC name of methyl 3-acetyloxy-2-(acetyloxymethyl)-4,4-dimethylcyclopentane-1-carboxylate?
The IUPAC name of methyl 3-acetyloxy-2-(acetyloxymethyl)-4,4-dimethylcyclopentane-1-carboxylate (CID 598336) is methyl 3-acetyloxy-2-(acetyloxymethyl)-4,4-dimethylcyclopentane-1-carboxylate.
What is the SMILES notation for methyl 3-acetyloxy-2-(acetyloxymethyl)-4,4-dimethylcyclopentane-1-carboxylate?
The canonical SMILES for methyl 3-acetyloxy-2-(acetyloxymethyl)-4,4-dimethylcyclopentane-1-carboxylate is COC(=O)C1CC(C)(C)C(OC(C)=O)C1COC(C)=O.
What is the InChIKey of methyl 3-acetyloxy-2-(acetyloxymethyl)-4,4-dimethylcyclopentane-1-carboxylate?
The InChIKey is BIOWAVDPPNTWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O6/c1-8(15)19-7-11-10(13(17)18-5)6-14(3,4)12(11)20-9(2)16/h10-12H,6-7H2,1-5H3.
What are the key properties of methyl 3-acetyloxy-2-(acetyloxymethyl)-4,4-dimethylcyclopentane-1-carboxylate?
methyl 3-acetyloxy-2-(acetyloxymethyl)-4,4-dimethylcyclopentane-1-carboxylate has a molecular weight of 286.32 g/mol, XLogP of 1.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetyloxy-2-(acetyloxymethyl)-4,4-dimethylcyclopentane-1-carboxylate is sourced from PubChem (CID 598336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).