methyl (E)-4-(7-acetyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)-3-methylbut-2-enoate

C16H24O7 — CID 5363957

IUPACmethyl (E)-4-(7-acetyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)-3-methylbut-2-enoate
SMILESCOC(=O)/C=C(\C)CC1OCC(OC(C)=O)C2OC(C)(C)OC12
InChIInChI=1S/C16H24O7/c1-9(7-13(18)19-5)6-11-14-15(23-16(3,4)22-14)12(8-20-11)21-10(2)17/h7,11-12,14-15H,6,8H2,1-5H3/b9-7+
InChIKeySDJMKOBFAKZJIK-VQHVLOKHSA-N
MW328.36 g/mol
LogP1.35
Rot. Bonds4

About methyl (E)-4-(7-acetyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)-3-methylbut-2-enoate

methyl (E)-4-(7-acetyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)-3-methylbut-2-enoate (PubChem CID 5363957) has the molecular formula C16H24O7 and a molecular weight of 328.36 g/mol. Its IUPAC name is methyl (E)-4-(7-acetyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)-3-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-(7-acetyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)-3-methylbut-2-enoate
PubChem CID5363957
Molecular FormulaC16H24O7
Molecular Weight328.36 g/mol
Exact Mass328.15
IUPAC Namemethyl (E)-4-(7-acetyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)-3-methylbut-2-enoate
SMILESCOC(=O)/C=C(\C)CC1OCC(OC(C)=O)C2OC(C)(C)OC12
InChIInChI=1S/C16H24O7/c1-9(7-13(18)19-5)6-11-14-15(23-16(3,4)22-14)12(8-20-11)21-10(2)17/h7,11-12,14-15H,6,8H2,1-5H3/b9-7+
InChIKeySDJMKOBFAKZJIK-VQHVLOKHSA-N
XLogP1.35
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-4-(7-acetyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)-3-methylbut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2E,6R,12S,14R,15R)-14,15-dimethoxy-6,14,15-trimethyl-5,13,16-trioxabicyclo[10.4.0]hexadec-2-en-4-one
CID 11336816
[(3'aS,5R,6'R,7'R,7'aS)-7'-acetyloxy-4-ethenyl-2',2'-dimethylspiro[2H-furan-5,4'-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-6'-yl]methyl acetate
CID 134840076
ethyl (2E)-2-[(4R)-4-[3-(2-hexyl-1,3-dioxolan-2-yl)propyl]-2,2-dimethyl-1,3-dioxan-5-ylidene]acetate
CID 134971658
(1R,2E,6R,12R,14S)-12-(methoxymethoxy)-16,16-dimethyl-6-pentyl-5,15,17-trioxabicyclo[12.3.0]heptadec-2-en-4-one
CID 138967742
ethyl (2Z)-2-[(3aR,6R,7aS)-6-methoxy-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ylidene]acetate
CID 139251391
(6s)-6-[(2r)-1,4-Dioxaspiro[4.5]dec-2-yl]-4-methyl-5,6-dihydro-2h-pyran-2-one
CID 175672810
4-(7-Allyl-7-hydroxy-2,2-dimethyltetrahydro[1,3]dioxolo[4,5-c]pyran-4-yl)-3-methylbut-2-enoic acid, methyl ester
CID 5362781
1,3-Dioxolo[4,5-c]pyran, tetrahydro-, 7-acetoxy-7-allyl-2,2-dimethyl-4-(3-methoxycarbonyl-2-methylallyl)-
CID 5363142
4-(7-Hydroxy-2,2,7-trimethyltetrahydro[1,3]dioxolo[4,5-c]pyran-4-yl)-3-methylbut-2-enoic acid, methyl ester
CID 5363359
4-(7-Acetoxy-2,2-dimethyltetrahydro[1,3]dioxolo[4,5-c]pyran-6-yl)-3-methyl-but-2-enoic acid, methyl ester
CID 5363643
1,3-Dioxolo[4,5-c]pyran, tetrahydro-, 7-acetoxy-3-allyl-2,2-dimethyl-6-(3-methoxycarbonyl-2-methylallyl)-
CID 5363809
4-[7-Acetoxy-3a-(2-acetoxy-ethyl)-2,2-dimethyl-tetrahydro[1,3]dioxolo[4,5-c]pyran-6-yl]-3-methyl-but-2-enoic acid, methyl ester
CID 5363915

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-(7-acetyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)-3-methylbut-2-enoate?
The IUPAC name of methyl (E)-4-(7-acetyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)-3-methylbut-2-enoate (CID 5363957) is methyl (E)-4-(7-acetyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)-3-methylbut-2-enoate.
What is the SMILES notation for methyl (E)-4-(7-acetyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)-3-methylbut-2-enoate?
The canonical SMILES for methyl (E)-4-(7-acetyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)-3-methylbut-2-enoate is COC(=O)/C=C(\C)CC1OCC(OC(C)=O)C2OC(C)(C)OC12.
What is the InChIKey of methyl (E)-4-(7-acetyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)-3-methylbut-2-enoate?
The InChIKey is SDJMKOBFAKZJIK-VQHVLOKHSA-N. The full InChI is InChI=1S/C16H24O7/c1-9(7-13(18)19-5)6-11-14-15(23-16(3,4)22-14)12(8-20-11)21-10(2)17/h7,11-12,14-15H,6,8H2,1-5H3/b9-7+.
What are the key properties of methyl (E)-4-(7-acetyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)-3-methylbut-2-enoate?
methyl (E)-4-(7-acetyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)-3-methylbut-2-enoate has a molecular weight of 328.36 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-(7-acetyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)-3-methylbut-2-enoate is sourced from PubChem (CID 5363957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).