ethyl 2-[(3aS,6S,7S,7aR)-6-[2-(2-ethoxy-2-oxoethyl)-2-methyl-1,3-dioxolan-4-yl]-7-hydroxy-2-methyl-5-(2-methylprop-2-enoyl)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]acetate

C24H36O10 — CID 88971732

IUPACethyl 2-[(3aS,6S,7S,7aR)-6-[2-(2-ethoxy-2-oxoethyl)-2-methyl-1,3-dioxolan-4-yl]-7-hydroxy-2-methyl-5-(2-methylprop-2-enoyl)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]acetate
SMILESC=C(C)C(=O)C1O[C@H]2CC(C)(CC(=O)OCC)O[C@@H]2[C@@H](O)[C@H]1C1COC(C)(CC(=O)OCC)O1
InChIInChI=1S/C24H36O10/c1-7-29-16(25)10-23(5)9-14-21(34-23)20(28)18(22(32-14)19(27)13(3)4)15-12-31-24(6,33-15)11-17(26)30-8-2/h14-15,18,20-22,28H,3,7-12H2,1-2,4-6H3/t14-,15?,18+,20-,21-,22?,23?,24?/m0/s1
InChIKeyGTZAZLKAADCKJG-FDSLRPMTSA-N
MW484.54 g/mol
LogP1.46
Rot. Bonds9

About ethyl 2-[(3aS,6S,7S,7aR)-6-[2-(2-ethoxy-2-oxoethyl)-2-methyl-1,3-dioxolan-4-yl]-7-hydroxy-2-methyl-5-(2-methylprop-2-enoyl)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]acetate

ethyl 2-[(3aS,6S,7S,7aR)-6-[2-(2-ethoxy-2-oxoethyl)-2-methyl-1,3-dioxolan-4-yl]-7-hydroxy-2-methyl-5-(2-methylprop-2-enoyl)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]acetate (PubChem CID 88971732) has the molecular formula C24H36O10 and a molecular weight of 484.54 g/mol. Its IUPAC name is ethyl 2-[(3aS,6S,7S,7aR)-6-[2-(2-ethoxy-2-oxoethyl)-2-methyl-1,3-dioxolan-4-yl]-7-hydroxy-2-methyl-5-(2-methylprop-2-enoyl)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3aS,6S,7S,7aR)-6-[2-(2-ethoxy-2-oxoethyl)-2-methyl-1,3-dioxolan-4-yl]-7-hydroxy-2-methyl-5-(2-methylprop-2-enoyl)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]acetate
PubChem CID88971732
Molecular FormulaC24H36O10
Molecular Weight484.54 g/mol
Exact Mass484.23
IUPAC Nameethyl 2-[(3aS,6S,7S,7aR)-6-[2-(2-ethoxy-2-oxoethyl)-2-methyl-1,3-dioxolan-4-yl]-7-hydroxy-2-methyl-5-(2-methylprop-2-enoyl)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]acetate
SMILESC=C(C)C(=O)C1O[C@H]2CC(C)(CC(=O)OCC)O[C@@H]2[C@@H](O)[C@H]1C1COC(C)(CC(=O)OCC)O1
InChIInChI=1S/C24H36O10/c1-7-29-16(25)10-23(5)9-14-21(34-23)20(28)18(22(32-14)19(27)13(3)4)15-12-31-24(6,33-15)11-17(26)30-8-2/h14-15,18,20-22,28H,3,7-12H2,1-2,4-6H3/t14-,15?,18+,20-,21-,22?,23?,24?/m0/s1
InChIKeyGTZAZLKAADCKJG-FDSLRPMTSA-N
XLogP1.46
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.54
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 2-[(3aS,6S,7S,7aR)-6-[2-(2-ethoxy-2-oxoethyl)-2-methyl-1,3-dioxolan-4-yl]-7-hydroxy-2-methyl-5-(2-methylprop-2-enoyl)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3aS,6S,7S,7aR)-6-[2-(2-ethoxy-2-oxoethyl)-2-methyl-1,3-dioxolan-4-yl]-7-hydroxy-2-methyl-5-(2-methylprop-2-enoyl)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]acetate?
The IUPAC name of ethyl 2-[(3aS,6S,7S,7aR)-6-[2-(2-ethoxy-2-oxoethyl)-2-methyl-1,3-dioxolan-4-yl]-7-hydroxy-2-methyl-5-(2-methylprop-2-enoyl)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]acetate (CID 88971732) is ethyl 2-[(3aS,6S,7S,7aR)-6-[2-(2-ethoxy-2-oxoethyl)-2-methyl-1,3-dioxolan-4-yl]-7-hydroxy-2-methyl-5-(2-methylprop-2-enoyl)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(3aS,6S,7S,7aR)-6-[2-(2-ethoxy-2-oxoethyl)-2-methyl-1,3-dioxolan-4-yl]-7-hydroxy-2-methyl-5-(2-methylprop-2-enoyl)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]acetate?
The canonical SMILES for ethyl 2-[(3aS,6S,7S,7aR)-6-[2-(2-ethoxy-2-oxoethyl)-2-methyl-1,3-dioxolan-4-yl]-7-hydroxy-2-methyl-5-(2-methylprop-2-enoyl)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]acetate is C=C(C)C(=O)C1O[C@H]2CC(C)(CC(=O)OCC)O[C@@H]2[C@@H](O)[C@H]1C1COC(C)(CC(=O)OCC)O1.
What is the InChIKey of ethyl 2-[(3aS,6S,7S,7aR)-6-[2-(2-ethoxy-2-oxoethyl)-2-methyl-1,3-dioxolan-4-yl]-7-hydroxy-2-methyl-5-(2-methylprop-2-enoyl)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]acetate?
The InChIKey is GTZAZLKAADCKJG-FDSLRPMTSA-N. The full InChI is InChI=1S/C24H36O10/c1-7-29-16(25)10-23(5)9-14-21(34-23)20(28)18(22(32-14)19(27)13(3)4)15-12-31-24(6,33-15)11-17(26)30-8-2/h14-15,18,20-22,28H,3,7-12H2,1-2,4-6H3/t14-,15?,18+,20-,21-,22?,23?,24?/m0/s1.
What are the key properties of ethyl 2-[(3aS,6S,7S,7aR)-6-[2-(2-ethoxy-2-oxoethyl)-2-methyl-1,3-dioxolan-4-yl]-7-hydroxy-2-methyl-5-(2-methylprop-2-enoyl)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]acetate?
ethyl 2-[(3aS,6S,7S,7aR)-6-[2-(2-ethoxy-2-oxoethyl)-2-methyl-1,3-dioxolan-4-yl]-7-hydroxy-2-methyl-5-(2-methylprop-2-enoyl)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]acetate has a molecular weight of 484.54 g/mol, XLogP of 1.46, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3aS,6S,7S,7aR)-6-[2-(2-ethoxy-2-oxoethyl)-2-methyl-1,3-dioxolan-4-yl]-7-hydroxy-2-methyl-5-(2-methylprop-2-enoyl)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]acetate is sourced from PubChem (CID 88971732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).