ethyl (E)-4-[(3aS,4S,7aR)-7-(2-oxoethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]-3-methylbut-2-enoate

C20H30O6 — CID 45358459

IUPACethyl (E)-4-[(3aS,4S,7aR)-7-(2-oxoethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]-3-methylbut-2-enoate
SMILESCCOC(=O)/C=C(\C)C[C@@H]1OCC(CC=O)[C@H]2OC3(CCCCC3)O[C@@H]12
InChIInChI=1S/C20H30O6/c1-3-23-17(22)12-14(2)11-16-19-18(15(7-10-21)13-24-16)25-20(26-19)8-5-4-6-9-20/h10,12,15-16,18-19H,3-9,11,13H2,1-2H3/b14-12+/t15?,16-,18+,19-/m0/s1
InChIKeyIRYBKLWEQKDDNM-RCCWLYHYSA-N
MW366.45 g/mol
LogP2.93
Rot. Bonds6

About ethyl (E)-4-[(3aS,4S,7aR)-7-(2-oxoethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]-3-methylbut-2-enoate

ethyl (E)-4-[(3aS,4S,7aR)-7-(2-oxoethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]-3-methylbut-2-enoate (PubChem CID 45358459) has the molecular formula C20H30O6 and a molecular weight of 366.45 g/mol. Its IUPAC name is ethyl (E)-4-[(3aS,4S,7aR)-7-(2-oxoethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]-3-methylbut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[(3aS,4S,7aR)-7-(2-oxoethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]-3-methylbut-2-enoate
PubChem CID45358459
Molecular FormulaC20H30O6
Molecular Weight366.45 g/mol
Exact Mass366.20
IUPAC Nameethyl (E)-4-[(3aS,4S,7aR)-7-(2-oxoethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]-3-methylbut-2-enoate
SMILESCCOC(=O)/C=C(\C)C[C@@H]1OCC(CC=O)[C@H]2OC3(CCCCC3)O[C@@H]12
InChIInChI=1S/C20H30O6/c1-3-23-17(22)12-14(2)11-16-19-18(15(7-10-21)13-24-16)25-20(26-19)8-5-4-6-9-20/h10,12,15-16,18-19H,3-9,11,13H2,1-2H3/b14-12+/t15?,16-,18+,19-/m0/s1
InChIKeyIRYBKLWEQKDDNM-RCCWLYHYSA-N
XLogP2.93
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (E)-4-[(3aS,4S,7aR)-7-(2-oxoethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]-3-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[(3aS,4S,7aR)-7-(2-oxoethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]-3-methylbut-2-enoate?
The IUPAC name of ethyl (E)-4-[(3aS,4S,7aR)-7-(2-oxoethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]-3-methylbut-2-enoate (CID 45358459) is ethyl (E)-4-[(3aS,4S,7aR)-7-(2-oxoethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]-3-methylbut-2-enoate.
What is the SMILES notation for ethyl (E)-4-[(3aS,4S,7aR)-7-(2-oxoethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]-3-methylbut-2-enoate?
The canonical SMILES for ethyl (E)-4-[(3aS,4S,7aR)-7-(2-oxoethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]-3-methylbut-2-enoate is CCOC(=O)/C=C(\C)C[C@@H]1OCC(CC=O)[C@H]2OC3(CCCCC3)O[C@@H]12.
What is the InChIKey of ethyl (E)-4-[(3aS,4S,7aR)-7-(2-oxoethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]-3-methylbut-2-enoate?
The InChIKey is IRYBKLWEQKDDNM-RCCWLYHYSA-N. The full InChI is InChI=1S/C20H30O6/c1-3-23-17(22)12-14(2)11-16-19-18(15(7-10-21)13-24-16)25-20(26-19)8-5-4-6-9-20/h10,12,15-16,18-19H,3-9,11,13H2,1-2H3/b14-12+/t15?,16-,18+,19-/m0/s1.
What are the key properties of ethyl (E)-4-[(3aS,4S,7aR)-7-(2-oxoethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]-3-methylbut-2-enoate?
ethyl (E)-4-[(3aS,4S,7aR)-7-(2-oxoethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]-3-methylbut-2-enoate has a molecular weight of 366.45 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[(3aS,4S,7aR)-7-(2-oxoethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]-3-methylbut-2-enoate is sourced from PubChem (CID 45358459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).