[(1R)-1-[(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]propyl] acetate

C22H36O5 — CID 58077702

IUPAC[(1R)-1-[(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]propyl] acetate
SMILESCC/C=C/C[C@@H]1O[C@@H]([C@@H](CC)OC(C)=O)C2OC3(CCCCC3)O[C@H]2[C@H]1C
InChIInChI=1S/C22H36O5/c1-5-7-9-12-18-15(3)19-21(20(25-18)17(6-2)24-16(4)23)27-22(26-19)13-10-8-11-14-22/h7,9,15,17-21H,5-6,8,10-14H2,1-4H3/b9-7+/t15-,17+,18-,19-,20-,21?/m0/s1
InChIKeyVEPHRNMXQPSMQX-MEJPWSSCSA-N
MW380.53 g/mol
LogP4.53
Rot. Bonds6

About [(1R)-1-[(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]propyl] acetate

[(1R)-1-[(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]propyl] acetate (PubChem CID 58077702) has the molecular formula C22H36O5 and a molecular weight of 380.53 g/mol. Its IUPAC name is [(1R)-1-[(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]propyl] acetate.

Molecular Properties

Compound Name[(1R)-1-[(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]propyl] acetate
PubChem CID58077702
Molecular FormulaC22H36O5
Molecular Weight380.53 g/mol
Exact Mass380.26
IUPAC Name[(1R)-1-[(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]propyl] acetate
SMILESCC/C=C/C[C@@H]1O[C@@H]([C@@H](CC)OC(C)=O)C2OC3(CCCCC3)O[C@H]2[C@H]1C
InChIInChI=1S/C22H36O5/c1-5-7-9-12-18-15(3)19-21(20(25-18)17(6-2)24-16(4)23)27-22(26-19)13-10-8-11-14-22/h7,9,15,17-21H,5-6,8,10-14H2,1-4H3/b9-7+/t15-,17+,18-,19-,20-,21?/m0/s1
InChIKeyVEPHRNMXQPSMQX-MEJPWSSCSA-N
XLogP4.53
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R)-1-[(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]propyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(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]propyl] acetate?
The IUPAC name of [(1R)-1-[(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]propyl] acetate (CID 58077702) is [(1R)-1-[(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]propyl] acetate.
What is the SMILES notation for [(1R)-1-[(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]propyl] acetate?
The canonical SMILES for [(1R)-1-[(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]propyl] acetate is CC/C=C/C[C@@H]1O[C@@H]([C@@H](CC)OC(C)=O)C2OC3(CCCCC3)O[C@H]2[C@H]1C.
What is the InChIKey of [(1R)-1-[(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]propyl] acetate?
The InChIKey is VEPHRNMXQPSMQX-MEJPWSSCSA-N. The full InChI is InChI=1S/C22H36O5/c1-5-7-9-12-18-15(3)19-21(20(25-18)17(6-2)24-16(4)23)27-22(26-19)13-10-8-11-14-22/h7,9,15,17-21H,5-6,8,10-14H2,1-4H3/b9-7+/t15-,17+,18-,19-,20-,21?/m0/s1.
What are the key properties of [(1R)-1-[(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]propyl] acetate?
[(1R)-1-[(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]propyl] acetate has a molecular weight of 380.53 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(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]propyl] acetate is sourced from PubChem (CID 58077702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).