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

C18H28O8 — CID 5363826

IUPACmethyl (E)-4-[7-(2-acetyloxyethyl)-7-hydroxy-2,2-dimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoate
SMILESCOC(=O)/C=C(\C)CC1OCC(O)(CCOC(C)=O)C2OC(C)(C)OC12
InChIInChI=1S/C18H28O8/c1-11(9-14(20)22-5)8-13-15-16(26-17(3,4)25-15)18(21,10-24-13)6-7-23-12(2)19/h9,13,15-16,21H,6-8,10H2,1-5H3/b11-9+
InChIKeyOKNQLBJUERVUNO-PKNBQFBNSA-N
MW372.41 g/mol
LogP1.10
Rot. Bonds6

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

methyl (E)-4-[7-(2-acetyloxyethyl)-7-hydroxy-2,2-dimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoate (PubChem CID 5363826) has the molecular formula C18H28O8 and a molecular weight of 372.41 g/mol. Its IUPAC name is methyl (E)-4-[7-(2-acetyloxyethyl)-7-hydroxy-2,2-dimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[7-(2-acetyloxyethyl)-7-hydroxy-2,2-dimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoate
PubChem CID5363826
Molecular FormulaC18H28O8
Molecular Weight372.41 g/mol
Exact Mass372.18
IUPAC Namemethyl (E)-4-[7-(2-acetyloxyethyl)-7-hydroxy-2,2-dimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoate
SMILESCOC(=O)/C=C(\C)CC1OCC(O)(CCOC(C)=O)C2OC(C)(C)OC12
InChIInChI=1S/C18H28O8/c1-11(9-14(20)22-5)8-13-15-16(26-17(3,4)25-15)18(21,10-24-13)6-7-23-12(2)19/h9,13,15-16,21H,6-8,10H2,1-5H3/b11-9+
InChIKeyOKNQLBJUERVUNO-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-[7-(2-acetyloxyethyl)-7-hydroxy-2,2-dimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoate with MolForge

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Related Compounds

20-Methoxy-Fijianolide A
CID 56649407
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CID 23656636
(2E,4E)-Hexa-2,4-dienoic acid (5S,7aS)-7a-hydroxy-1-methoxy-1,3,5,6,7,7a-hexahydro-isobenzofuran-5-yl ester
CID 44383535
Spicatolide G
CID 44445361
Glucosyl (2E,6E,10x)-10,11-dihydroxy-2,6-farnesadienoate
CID 131752240
fijianolide H
CID 16757057
3-[[(2S,3R,4R)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]methyl]-2H-furan-5-one
CID 44288048
(2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-butyl-2-[(1S,2E,4E)-5-carboxy-1-methoxy-4-methylpenta-2,4-dienyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid
CID 44341564
Cosmosporaside C, (rel)-
CID 56658115
[(1R,2S,3R,8S,10E,14R,15S)-2-acetyloxy-8-hydroxy-1,5,10,14-tetramethyl-6-oxo-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-3-yl] butanoate
CID 101138866
(1R,2S,3R,8S,10E,14R,15S)-2,3,8-trihydroxy-1,5,10,14-tetramethyl-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-6-one
CID 101138868
Erythronolide I
CID 101462360

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[7-(2-acetyloxyethyl)-7-hydroxy-2,2-dimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoate?
The IUPAC name of methyl (E)-4-[7-(2-acetyloxyethyl)-7-hydroxy-2,2-dimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoate (CID 5363826) is methyl (E)-4-[7-(2-acetyloxyethyl)-7-hydroxy-2,2-dimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoate.
What is the SMILES notation for methyl (E)-4-[7-(2-acetyloxyethyl)-7-hydroxy-2,2-dimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoate?
The canonical SMILES for methyl (E)-4-[7-(2-acetyloxyethyl)-7-hydroxy-2,2-dimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoate is COC(=O)/C=C(\C)CC1OCC(O)(CCOC(C)=O)C2OC(C)(C)OC12.
What is the InChIKey of methyl (E)-4-[7-(2-acetyloxyethyl)-7-hydroxy-2,2-dimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoate?
The InChIKey is OKNQLBJUERVUNO-PKNBQFBNSA-N. The full InChI is InChI=1S/C18H28O8/c1-11(9-14(20)22-5)8-13-15-16(26-17(3,4)25-15)18(21,10-24-13)6-7-23-12(2)19/h9,13,15-16,21H,6-8,10H2,1-5H3/b11-9+.
What are the key properties of methyl (E)-4-[7-(2-acetyloxyethyl)-7-hydroxy-2,2-dimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoate?
methyl (E)-4-[7-(2-acetyloxyethyl)-7-hydroxy-2,2-dimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-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-[7-(2-acetyloxyethyl)-7-hydroxy-2,2-dimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoate is sourced from PubChem (CID 5363826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).