1-[(1R,2R,6R)-2-[[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-3-en-1-yl]pent-4-en-2-yl acetate

C25H40O4 — CID 59987637

IUPAC1-[(1R,2R,6R)-2-[[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-3-en-1-yl]pent-4-en-2-yl acetate
SMILESC=CCC(C[C@@H]1[C@@H](C(C)C)CC=C(C)[C@@H]1C[C@@H]1OC(C)(C)O[C@H]1C=C)OC(C)=O
InChIInChI=1S/C25H40O4/c1-9-11-19(27-18(6)26)14-22-20(16(3)4)13-12-17(5)21(22)15-24-23(10-2)28-25(7,8)29-24/h9-10,12,16,19-24H,1-2,11,13-15H2,3-8H3/t19?,20-,21+,22-,23+,24+/m1/s1
InChIKeyKJUOTNVIHRCJCG-ZJGLJZOTSA-N
MW404.59 g/mol
LogP5.84
Rot. Bonds9

About 1-[(1R,2R,6R)-2-[[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-3-en-1-yl]pent-4-en-2-yl acetate

1-[(1R,2R,6R)-2-[[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-3-en-1-yl]pent-4-en-2-yl acetate (PubChem CID 59987637) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is 1-[(1R,2R,6R)-2-[[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-3-en-1-yl]pent-4-en-2-yl acetate.

Molecular Properties

Compound Name1-[(1R,2R,6R)-2-[[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-3-en-1-yl]pent-4-en-2-yl acetate
PubChem CID59987637
Molecular FormulaC25H40O4
Molecular Weight404.59 g/mol
Exact Mass404.29
IUPAC Name1-[(1R,2R,6R)-2-[[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-3-en-1-yl]pent-4-en-2-yl acetate
SMILESC=CCC(C[C@@H]1[C@@H](C(C)C)CC=C(C)[C@@H]1C[C@@H]1OC(C)(C)O[C@H]1C=C)OC(C)=O
InChIInChI=1S/C25H40O4/c1-9-11-19(27-18(6)26)14-22-20(16(3)4)13-12-17(5)21(22)15-24-23(10-2)28-25(7,8)29-24/h9-10,12,16,19-24H,1-2,11,13-15H2,3-8H3/t19?,20-,21+,22-,23+,24+/m1/s1
InChIKeyKJUOTNVIHRCJCG-ZJGLJZOTSA-N
XLogP5.84
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(1R,2R,6R)-2-[[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-3-en-1-yl]pent-4-en-2-yl acetate with MolForge

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Related Compounds

[(4S,4aS,5Z,7S,8S)-7-acetyloxy-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulen-8-yl] acetate
CID 16742794
[(4S,4aS,5E,7R,8S)-7-acetyloxy-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulen-8-yl] acetate
CID 16742795
[(1R,2R,3E,7Z,9R)-6-acetyloxy-2-methoxy-9-(2-methoxyethoxymethoxy)-11,14,14-trimethyl-5-bicyclo[8.3.1]tetradeca-3,7,10-trienyl] acetate
CID 53325051
[(4S,4aS,5Z,7R,8S)-7-acetyloxy-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulen-8-yl] acetate
CID 23412632
[(4S,4aS,7S,8S)-7-acetyloxy-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulen-8-yl] acetate
CID 163091280
[(4S,4aS,7R,8S)-7-acetyloxy-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulen-8-yl] acetate
CID 163091281
(4S,5S)-4-butyl-5-(6-ethenyl-6-methylcyclohexen-1-yl)-2,2-dimethyl-4-(2-methylpent-4-en-2-yl)-1,3-dioxolane
CID 15479484
{(1s,2z,4s,5r,9r,11s,12s)-1,11-Bisacetoxy-5,12-dimethyl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,6,13-trien-2-yl}methyl acetate
CID 129757529
{(1r,2z,4s,5r,9r,11s,12s)-11-Acetoxy-5,12-dimethyl-1-methoxy-15-oxatricyclo[10,2,1,0 4,9]-pentadeca-2,6,13-trien-2-yl}methyl acetate
CID 129757707
(4S,5R)-4-butyl-5-[(6R)-6-ethenyl-6-methylcyclohexen-1-yl]-4-(2-methylpent-4-en-2-yl)-1,3-dioxolan-2-one
CID 135066801
(4S,5R)-4-butyl-5-(6-ethenyl-6-methylcyclohexen-1-yl)-4-(2-methylpent-4-en-2-yl)-1,3-dioxolan-2-one
CID 135072249
(4S)-4-methyl-5-(3-methyl-2-methylidenebutyl)-4-[(E,3R)-6-methyl-8-prop-2-enoxyoct-6-en-1-yn-3-yl]-1,3-dioxolan-2-one
CID 135074958

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,6R)-2-[[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-3-en-1-yl]pent-4-en-2-yl acetate?
The IUPAC name of 1-[(1R,2R,6R)-2-[[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-3-en-1-yl]pent-4-en-2-yl acetate (CID 59987637) is 1-[(1R,2R,6R)-2-[[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-3-en-1-yl]pent-4-en-2-yl acetate.
What is the SMILES notation for 1-[(1R,2R,6R)-2-[[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-3-en-1-yl]pent-4-en-2-yl acetate?
The canonical SMILES for 1-[(1R,2R,6R)-2-[[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-3-en-1-yl]pent-4-en-2-yl acetate is C=CCC(C[C@@H]1[C@@H](C(C)C)CC=C(C)[C@@H]1C[C@@H]1OC(C)(C)O[C@H]1C=C)OC(C)=O.
What is the InChIKey of 1-[(1R,2R,6R)-2-[[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-3-en-1-yl]pent-4-en-2-yl acetate?
The InChIKey is KJUOTNVIHRCJCG-ZJGLJZOTSA-N. The full InChI is InChI=1S/C25H40O4/c1-9-11-19(27-18(6)26)14-22-20(16(3)4)13-12-17(5)21(22)15-24-23(10-2)28-25(7,8)29-24/h9-10,12,16,19-24H,1-2,11,13-15H2,3-8H3/t19?,20-,21+,22-,23+,24+/m1/s1.
What are the key properties of 1-[(1R,2R,6R)-2-[[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-3-en-1-yl]pent-4-en-2-yl acetate?
1-[(1R,2R,6R)-2-[[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-3-en-1-yl]pent-4-en-2-yl acetate has a molecular weight of 404.59 g/mol, XLogP of 5.84, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,6R)-2-[[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-3-en-1-yl]pent-4-en-2-yl acetate is sourced from PubChem (CID 59987637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).