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

C18H28O8 — CID 5363827

IUPACmethyl (E)-4-[3a-(2-acetyloxyethyl)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]-3-methylbut-2-enoate
SMILESCOC(=O)/C=C(\C)CC1OCC2(CCOC(C)=O)OC(C)(C)OC2C1O
InChIInChI=1S/C18H28O8/c1-11(9-14(20)22-5)8-13-15(21)16-18(10-24-13,6-7-23-12(2)19)26-17(3,4)25-16/h9,13,15-16,21H,6-8,10H2,1-5H3/b11-9+
InChIKeyAPAMZOSWEQWKFL-PKNBQFBNSA-N
MW372.41 g/mol
LogP1.10
Rot. Bonds6

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

methyl (E)-4-[3a-(2-acetyloxyethyl)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]-3-methylbut-2-enoate (PubChem CID 5363827) has the molecular formula C18H28O8 and a molecular weight of 372.41 g/mol. Its IUPAC name is methyl (E)-4-[3a-(2-acetyloxyethyl)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]-3-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[3a-(2-acetyloxyethyl)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]-3-methylbut-2-enoate
PubChem CID5363827
Molecular FormulaC18H28O8
Molecular Weight372.41 g/mol
Exact Mass372.18
IUPAC Namemethyl (E)-4-[3a-(2-acetyloxyethyl)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]-3-methylbut-2-enoate
SMILESCOC(=O)/C=C(\C)CC1OCC2(CCOC(C)=O)OC(C)(C)OC2C1O
InChIInChI=1S/C18H28O8/c1-11(9-14(20)22-5)8-13-15(21)16-18(10-24-13,6-7-23-12(2)19)26-17(3,4)25-16/h9,13,15-16,21H,6-8,10H2,1-5H3/b11-9+
InChIKeyAPAMZOSWEQWKFL-PKNBQFBNSA-N
XLogP1.10
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

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CID 44418938
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Urceolide
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[(2R,3R,4R,5R)-2,3,4,5,6-Pentahydroxyhexyl] (2E,4S,5S,6E,8S,9S,10E,12S,13R,14S,16S,18S)-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-2,6,10-trienoate
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[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-methyl-6-[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxan-4-yl] 3-methylbut-2-enoate
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Sarcaglaboside E
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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[3a-(2-acetyloxyethyl)-7-hydroxy-2,2-dimethyl-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-[3a-(2-acetyloxyethyl)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]-3-methylbut-2-enoate (CID 5363827) is methyl (E)-4-[3a-(2-acetyloxyethyl)-7-hydroxy-2,2-dimethyl-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-[3a-(2-acetyloxyethyl)-7-hydroxy-2,2-dimethyl-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-[3a-(2-acetyloxyethyl)-7-hydroxy-2,2-dimethyl-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(CCOC(C)=O)OC(C)(C)OC2C1O.
What is the InChIKey of methyl (E)-4-[3a-(2-acetyloxyethyl)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]-3-methylbut-2-enoate?
The InChIKey is APAMZOSWEQWKFL-PKNBQFBNSA-N. The full InChI is InChI=1S/C18H28O8/c1-11(9-14(20)22-5)8-13-15(21)16-18(10-24-13,6-7-23-12(2)19)26-17(3,4)25-16/h9,13,15-16,21H,6-8,10H2,1-5H3/b11-9+.
What are the key properties of methyl (E)-4-[3a-(2-acetyloxyethyl)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]-3-methylbut-2-enoate?
methyl (E)-4-[3a-(2-acetyloxyethyl)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]-3-methylbut-2-enoate has a molecular weight of 372.41 g/mol, XLogP of 1.10, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[3a-(2-acetyloxyethyl)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]-3-methylbut-2-enoate is sourced from PubChem (CID 5363827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).