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

C18H26O8 — CID 5363821

IUPACmethyl (E)-4-[7-acetyloxy-2,2-dimethyl-3a-(2-oxoethyl)-4,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]-3-methylbut-2-enoate
SMILESCOC(=O)/C=C(\C)CC1OCC2(CC=O)OC(C)(C)OC2C1OC(C)=O
InChIInChI=1S/C18H26O8/c1-11(9-14(21)22-5)8-13-15(24-12(2)20)16-18(6-7-19,10-23-13)26-17(3,4)25-16/h7,9,13,15-16H,6,8,10H2,1-5H3/b11-9+
InChIKeyAQYLLRLNOWQYAH-PKNBQFBNSA-N
MW370.40 g/mol
LogP1.31
Rot. Bonds6

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

methyl (E)-4-[7-acetyloxy-2,2-dimethyl-3a-(2-oxoethyl)-4,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]-3-methylbut-2-enoate (PubChem CID 5363821) has the molecular formula C18H26O8 and a molecular weight of 370.40 g/mol. Its IUPAC name is methyl (E)-4-[7-acetyloxy-2,2-dimethyl-3a-(2-oxoethyl)-4,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]-3-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[7-acetyloxy-2,2-dimethyl-3a-(2-oxoethyl)-4,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]-3-methylbut-2-enoate
PubChem CID5363821
Molecular FormulaC18H26O8
Molecular Weight370.40 g/mol
Exact Mass370.16
IUPAC Namemethyl (E)-4-[7-acetyloxy-2,2-dimethyl-3a-(2-oxoethyl)-4,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]-3-methylbut-2-enoate
SMILESCOC(=O)/C=C(\C)CC1OCC2(CC=O)OC(C)(C)OC2C1OC(C)=O
InChIInChI=1S/C18H26O8/c1-11(9-14(21)22-5)8-13-15(24-12(2)20)16-18(6-7-19,10-23-13)26-17(3,4)25-16/h7,9,13,15-16H,6,8,10H2,1-5H3/b11-9+
InChIKeyAQYLLRLNOWQYAH-PKNBQFBNSA-N
XLogP1.31
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[7-acetyloxy-2,2-dimethyl-3a-(2-oxoethyl)-4,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]-3-methylbut-2-enoate?
The IUPAC name of methyl (E)-4-[7-acetyloxy-2,2-dimethyl-3a-(2-oxoethyl)-4,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]-3-methylbut-2-enoate (CID 5363821) is methyl (E)-4-[7-acetyloxy-2,2-dimethyl-3a-(2-oxoethyl)-4,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]-3-methylbut-2-enoate.
What is the SMILES notation for methyl (E)-4-[7-acetyloxy-2,2-dimethyl-3a-(2-oxoethyl)-4,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]-3-methylbut-2-enoate?
The canonical SMILES for methyl (E)-4-[7-acetyloxy-2,2-dimethyl-3a-(2-oxoethyl)-4,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]-3-methylbut-2-enoate is COC(=O)/C=C(\C)CC1OCC2(CC=O)OC(C)(C)OC2C1OC(C)=O.
What is the InChIKey of methyl (E)-4-[7-acetyloxy-2,2-dimethyl-3a-(2-oxoethyl)-4,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]-3-methylbut-2-enoate?
The InChIKey is AQYLLRLNOWQYAH-PKNBQFBNSA-N. The full InChI is InChI=1S/C18H26O8/c1-11(9-14(21)22-5)8-13-15(24-12(2)20)16-18(6-7-19,10-23-13)26-17(3,4)25-16/h7,9,13,15-16H,6,8,10H2,1-5H3/b11-9+.
What are the key properties of methyl (E)-4-[7-acetyloxy-2,2-dimethyl-3a-(2-oxoethyl)-4,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]-3-methylbut-2-enoate?
methyl (E)-4-[7-acetyloxy-2,2-dimethyl-3a-(2-oxoethyl)-4,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]-3-methylbut-2-enoate has a molecular weight of 370.40 g/mol, XLogP of 1.31, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[7-acetyloxy-2,2-dimethyl-3a-(2-oxoethyl)-4,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]-3-methylbut-2-enoate is sourced from PubChem (CID 5363821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).