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

C23H36O7 — CID 58077727

IUPAC[(2R)-2-acetyloxy-2-[(4S,6S,7S,7aS)-7-methyl-6-[(E)-pent-2-enyl]spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]ethyl] acetate
SMILESCC/C=C/C[C@@H]1O[C@@H]([C@@H](COC(C)=O)OC(C)=O)C2OC3(CCCCC3)O[C@H]2[C@H]1C
InChIInChI=1S/C23H36O7/c1-5-6-8-11-18-15(2)20-22(30-23(29-20)12-9-7-10-13-23)21(28-18)19(27-17(4)25)14-26-16(3)24/h6,8,15,18-22H,5,7,9-14H2,1-4H3/b8-6+/t15-,18-,19+,20-,21-,22?/m0/s1
InChIKeyFRXCEGPRFHMBCZ-SAKDWTRJSA-N
MW424.53 g/mol
LogP3.69
Rot. Bonds7

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

[(2R)-2-acetyloxy-2-[(4S,6S,7S,7aS)-7-methyl-6-[(E)-pent-2-enyl]spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]ethyl] acetate (PubChem CID 58077727) has the molecular formula C23H36O7 and a molecular weight of 424.53 g/mol. Its IUPAC name is [(2R)-2-acetyloxy-2-[(4S,6S,7S,7aS)-7-methyl-6-[(E)-pent-2-enyl]spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]ethyl] acetate.

Molecular Properties

Compound Name[(2R)-2-acetyloxy-2-[(4S,6S,7S,7aS)-7-methyl-6-[(E)-pent-2-enyl]spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]ethyl] acetate
PubChem CID58077727
Molecular FormulaC23H36O7
Molecular Weight424.53 g/mol
Exact Mass424.25
IUPAC Name[(2R)-2-acetyloxy-2-[(4S,6S,7S,7aS)-7-methyl-6-[(E)-pent-2-enyl]spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]ethyl] acetate
SMILESCC/C=C/C[C@@H]1O[C@@H]([C@@H](COC(C)=O)OC(C)=O)C2OC3(CCCCC3)O[C@H]2[C@H]1C
InChIInChI=1S/C23H36O7/c1-5-6-8-11-18-15(2)20-22(30-23(29-20)12-9-7-10-13-23)21(28-18)19(27-17(4)25)14-26-16(3)24/h6,8,15,18-22H,5,7,9-14H2,1-4H3/b8-6+/t15-,18-,19+,20-,21-,22?/m0/s1
InChIKeyFRXCEGPRFHMBCZ-SAKDWTRJSA-N
XLogP3.69
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-acetyloxy-2-[(4S,6S,7S,7aS)-7-methyl-6-[(E)-pent-2-enyl]spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]ethyl] acetate?
The IUPAC name of [(2R)-2-acetyloxy-2-[(4S,6S,7S,7aS)-7-methyl-6-[(E)-pent-2-enyl]spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]ethyl] acetate (CID 58077727) is [(2R)-2-acetyloxy-2-[(4S,6S,7S,7aS)-7-methyl-6-[(E)-pent-2-enyl]spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]ethyl] acetate.
What is the SMILES notation for [(2R)-2-acetyloxy-2-[(4S,6S,7S,7aS)-7-methyl-6-[(E)-pent-2-enyl]spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]ethyl] acetate?
The canonical SMILES for [(2R)-2-acetyloxy-2-[(4S,6S,7S,7aS)-7-methyl-6-[(E)-pent-2-enyl]spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]ethyl] acetate is CC/C=C/C[C@@H]1O[C@@H]([C@@H](COC(C)=O)OC(C)=O)C2OC3(CCCCC3)O[C@H]2[C@H]1C.
What is the InChIKey of [(2R)-2-acetyloxy-2-[(4S,6S,7S,7aS)-7-methyl-6-[(E)-pent-2-enyl]spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]ethyl] acetate?
The InChIKey is FRXCEGPRFHMBCZ-SAKDWTRJSA-N. The full InChI is InChI=1S/C23H36O7/c1-5-6-8-11-18-15(2)20-22(30-23(29-20)12-9-7-10-13-23)21(28-18)19(27-17(4)25)14-26-16(3)24/h6,8,15,18-22H,5,7,9-14H2,1-4H3/b8-6+/t15-,18-,19+,20-,21-,22?/m0/s1.
What are the key properties of [(2R)-2-acetyloxy-2-[(4S,6S,7S,7aS)-7-methyl-6-[(E)-pent-2-enyl]spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]ethyl] acetate?
[(2R)-2-acetyloxy-2-[(4S,6S,7S,7aS)-7-methyl-6-[(E)-pent-2-enyl]spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]ethyl] acetate has a molecular weight of 424.53 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-acetyloxy-2-[(4S,6S,7S,7aS)-7-methyl-6-[(E)-pent-2-enyl]spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]ethyl] acetate is sourced from PubChem (CID 58077727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).