methyl (E)-5-[(4S,6S,7S,7aR)-7-acetyloxy-4-[(1R)-1,2-diacetyloxyethyl]spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-yl]pent-3-enoate

C25H36O11 — CID 58991029

IUPACmethyl (E)-5-[(4S,6S,7S,7aR)-7-acetyloxy-4-[(1R)-1,2-diacetyloxyethyl]spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-yl]pent-3-enoate
SMILESCOC(=O)C/C=C/C[C@@H]1O[C@@H]([C@@H](COC(C)=O)OC(C)=O)C2OC3(CCCCC3)O[C@H]2[C@H]1OC(C)=O
InChIInChI=1S/C25H36O11/c1-15(26)31-14-19(32-16(2)27)22-24-23(35-25(36-24)12-8-5-9-13-25)21(33-17(3)28)18(34-22)10-6-7-11-20(29)30-4/h6-7,18-19,21-24H,5,8-14H2,1-4H3/b7-6+/t18-,19+,21-,22-,23-,24?/m0/s1
InChIKeyHJAAPHAXRLBENK-OQSROXSRSA-N
MW512.55 g/mol
LogP2.13
Rot. Bonds9

About methyl (E)-5-[(4S,6S,7S,7aR)-7-acetyloxy-4-[(1R)-1,2-diacetyloxyethyl]spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-yl]pent-3-enoate

methyl (E)-5-[(4S,6S,7S,7aR)-7-acetyloxy-4-[(1R)-1,2-diacetyloxyethyl]spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-yl]pent-3-enoate (PubChem CID 58991029) has the molecular formula C25H36O11 and a molecular weight of 512.55 g/mol. Its IUPAC name is methyl (E)-5-[(4S,6S,7S,7aR)-7-acetyloxy-4-[(1R)-1,2-diacetyloxyethyl]spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-yl]pent-3-enoate.

Molecular Properties

Compound Namemethyl (E)-5-[(4S,6S,7S,7aR)-7-acetyloxy-4-[(1R)-1,2-diacetyloxyethyl]spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-yl]pent-3-enoate
PubChem CID58991029
Molecular FormulaC25H36O11
Molecular Weight512.55 g/mol
Exact Mass512.23
IUPAC Namemethyl (E)-5-[(4S,6S,7S,7aR)-7-acetyloxy-4-[(1R)-1,2-diacetyloxyethyl]spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-yl]pent-3-enoate
SMILESCOC(=O)C/C=C/C[C@@H]1O[C@@H]([C@@H](COC(C)=O)OC(C)=O)C2OC3(CCCCC3)O[C@H]2[C@H]1OC(C)=O
InChIInChI=1S/C25H36O11/c1-15(26)31-14-19(32-16(2)27)22-24-23(35-25(36-24)12-8-5-9-13-25)21(33-17(3)28)18(34-22)10-6-7-11-20(29)30-4/h6-7,18-19,21-24H,5,8-14H2,1-4H3/b7-6+/t18-,19+,21-,22-,23-,24?/m0/s1
InChIKeyHJAAPHAXRLBENK-OQSROXSRSA-N
XLogP2.13
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.55
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (E)-5-[(4S,6S,7S,7aR)-7-acetyloxy-4-[(1R)-1,2-diacetyloxyethyl]spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-yl]pent-3-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-[(4S,6S,7S,7aR)-7-acetyloxy-4-[(1R)-1,2-diacetyloxyethyl]spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-yl]pent-3-enoate?
The IUPAC name of methyl (E)-5-[(4S,6S,7S,7aR)-7-acetyloxy-4-[(1R)-1,2-diacetyloxyethyl]spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-yl]pent-3-enoate (CID 58991029) is methyl (E)-5-[(4S,6S,7S,7aR)-7-acetyloxy-4-[(1R)-1,2-diacetyloxyethyl]spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-yl]pent-3-enoate.
What is the SMILES notation for methyl (E)-5-[(4S,6S,7S,7aR)-7-acetyloxy-4-[(1R)-1,2-diacetyloxyethyl]spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-yl]pent-3-enoate?
The canonical SMILES for methyl (E)-5-[(4S,6S,7S,7aR)-7-acetyloxy-4-[(1R)-1,2-diacetyloxyethyl]spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-yl]pent-3-enoate is COC(=O)C/C=C/C[C@@H]1O[C@@H]([C@@H](COC(C)=O)OC(C)=O)C2OC3(CCCCC3)O[C@H]2[C@H]1OC(C)=O.
What is the InChIKey of methyl (E)-5-[(4S,6S,7S,7aR)-7-acetyloxy-4-[(1R)-1,2-diacetyloxyethyl]spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-yl]pent-3-enoate?
The InChIKey is HJAAPHAXRLBENK-OQSROXSRSA-N. The full InChI is InChI=1S/C25H36O11/c1-15(26)31-14-19(32-16(2)27)22-24-23(35-25(36-24)12-8-5-9-13-25)21(33-17(3)28)18(34-22)10-6-7-11-20(29)30-4/h6-7,18-19,21-24H,5,8-14H2,1-4H3/b7-6+/t18-,19+,21-,22-,23-,24?/m0/s1.
What are the key properties of methyl (E)-5-[(4S,6S,7S,7aR)-7-acetyloxy-4-[(1R)-1,2-diacetyloxyethyl]spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-yl]pent-3-enoate?
methyl (E)-5-[(4S,6S,7S,7aR)-7-acetyloxy-4-[(1R)-1,2-diacetyloxyethyl]spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-yl]pent-3-enoate has a molecular weight of 512.55 g/mol, XLogP of 2.13, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-[(4S,6S,7S,7aR)-7-acetyloxy-4-[(1R)-1,2-diacetyloxyethyl]spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-yl]pent-3-enoate is sourced from PubChem (CID 58991029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).