(4S,5S)-4-[[(1S,4S,6R)-4-ethenoxy-6-[(E)-oct-6-enyl]cyclohex-2-en-1-yl]methyl]-2,2-dimethyl-5-[(E)-pent-3-enyl]-1,3-dioxolane

C27H44O3 — CID 11362055

IUPAC(4S,5S)-4-[[(1S,4S,6R)-4-ethenoxy-6-[(E)-oct-6-enyl]cyclohex-2-en-1-yl]methyl]-2,2-dimethyl-5-[(E)-pent-3-enyl]-1,3-dioxolane
SMILESC=CO[C@@H]1C=C[C@@H](C[C@@H]2OC(C)(C)O[C@H]2CC/C=C/C)[C@H](CCCCC/C=C/C)C1
InChIInChI=1S/C27H44O3/c1-6-9-11-12-13-15-16-22-20-24(28-8-3)19-18-23(22)21-26-25(17-14-10-7-2)29-27(4,5)30-26/h6-10,18-19,22-26H,3,11-17,20-21H2,1-2,4-5H3/b9-6+,10-7+/t22-,23+,24-,25+,26+/m1/s1
InChIKeyJJXJJZFYYUDJPN-JZDTVVICSA-N
MW416.65 g/mol
LogP7.50
Rot. Bonds13

About (4S,5S)-4-[[(1S,4S,6R)-4-ethenoxy-6-[(E)-oct-6-enyl]cyclohex-2-en-1-yl]methyl]-2,2-dimethyl-5-[(E)-pent-3-enyl]-1,3-dioxolane

(4S,5S)-4-[[(1S,4S,6R)-4-ethenoxy-6-[(E)-oct-6-enyl]cyclohex-2-en-1-yl]methyl]-2,2-dimethyl-5-[(E)-pent-3-enyl]-1,3-dioxolane (PubChem CID 11362055) has the molecular formula C27H44O3 and a molecular weight of 416.65 g/mol. Its IUPAC name is (4S,5S)-4-[[(1S,4S,6R)-4-ethenoxy-6-[(E)-oct-6-enyl]cyclohex-2-en-1-yl]methyl]-2,2-dimethyl-5-[(E)-pent-3-enyl]-1,3-dioxolane.

Molecular Properties

Compound Name(4S,5S)-4-[[(1S,4S,6R)-4-ethenoxy-6-[(E)-oct-6-enyl]cyclohex-2-en-1-yl]methyl]-2,2-dimethyl-5-[(E)-pent-3-enyl]-1,3-dioxolane
PubChem CID11362055
Molecular FormulaC27H44O3
Molecular Weight416.65 g/mol
Exact Mass416.33
IUPAC Name(4S,5S)-4-[[(1S,4S,6R)-4-ethenoxy-6-[(E)-oct-6-enyl]cyclohex-2-en-1-yl]methyl]-2,2-dimethyl-5-[(E)-pent-3-enyl]-1,3-dioxolane
SMILESC=CO[C@@H]1C=C[C@@H](C[C@@H]2OC(C)(C)O[C@H]2CC/C=C/C)[C@H](CCCCC/C=C/C)C1
InChIInChI=1S/C27H44O3/c1-6-9-11-12-13-15-16-22-20-24(28-8-3)19-18-23(22)21-26-25(17-14-10-7-2)29-27(4,5)30-26/h6-10,18-19,22-26H,3,11-17,20-21H2,1-2,4-5H3/b9-6+,10-7+/t22-,23+,24-,25+,26+/m1/s1
InChIKeyJJXJJZFYYUDJPN-JZDTVVICSA-N
XLogP7.50
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.65
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-[[(1S,4S,6R)-4-ethenoxy-6-[(E)-oct-6-enyl]cyclohex-2-en-1-yl]methyl]-2,2-dimethyl-5-[(E)-pent-3-enyl]-1,3-dioxolane?
The IUPAC name of (4S,5S)-4-[[(1S,4S,6R)-4-ethenoxy-6-[(E)-oct-6-enyl]cyclohex-2-en-1-yl]methyl]-2,2-dimethyl-5-[(E)-pent-3-enyl]-1,3-dioxolane (CID 11362055) is (4S,5S)-4-[[(1S,4S,6R)-4-ethenoxy-6-[(E)-oct-6-enyl]cyclohex-2-en-1-yl]methyl]-2,2-dimethyl-5-[(E)-pent-3-enyl]-1,3-dioxolane.
What is the SMILES notation for (4S,5S)-4-[[(1S,4S,6R)-4-ethenoxy-6-[(E)-oct-6-enyl]cyclohex-2-en-1-yl]methyl]-2,2-dimethyl-5-[(E)-pent-3-enyl]-1,3-dioxolane?
The canonical SMILES for (4S,5S)-4-[[(1S,4S,6R)-4-ethenoxy-6-[(E)-oct-6-enyl]cyclohex-2-en-1-yl]methyl]-2,2-dimethyl-5-[(E)-pent-3-enyl]-1,3-dioxolane is C=CO[C@@H]1C=C[C@@H](C[C@@H]2OC(C)(C)O[C@H]2CC/C=C/C)[C@H](CCCCC/C=C/C)C1.
What is the InChIKey of (4S,5S)-4-[[(1S,4S,6R)-4-ethenoxy-6-[(E)-oct-6-enyl]cyclohex-2-en-1-yl]methyl]-2,2-dimethyl-5-[(E)-pent-3-enyl]-1,3-dioxolane?
The InChIKey is JJXJJZFYYUDJPN-JZDTVVICSA-N. The full InChI is InChI=1S/C27H44O3/c1-6-9-11-12-13-15-16-22-20-24(28-8-3)19-18-23(22)21-26-25(17-14-10-7-2)29-27(4,5)30-26/h6-10,18-19,22-26H,3,11-17,20-21H2,1-2,4-5H3/b9-6+,10-7+/t22-,23+,24-,25+,26+/m1/s1.
What are the key properties of (4S,5S)-4-[[(1S,4S,6R)-4-ethenoxy-6-[(E)-oct-6-enyl]cyclohex-2-en-1-yl]methyl]-2,2-dimethyl-5-[(E)-pent-3-enyl]-1,3-dioxolane?
(4S,5S)-4-[[(1S,4S,6R)-4-ethenoxy-6-[(E)-oct-6-enyl]cyclohex-2-en-1-yl]methyl]-2,2-dimethyl-5-[(E)-pent-3-enyl]-1,3-dioxolane has a molecular weight of 416.65 g/mol, XLogP of 7.50, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-[[(1S,4S,6R)-4-ethenoxy-6-[(E)-oct-6-enyl]cyclohex-2-en-1-yl]methyl]-2,2-dimethyl-5-[(E)-pent-3-enyl]-1,3-dioxolane is sourced from PubChem (CID 11362055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).