[5-[6-[2-methyl-8-(oxan-2-yloxy)undeca-2,9-dien-6-yl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-6-methylsulfonyloxyhexyl] acetate

C39H64O9S — CID 173401854

IUPAC[5-[6-[2-methyl-8-(oxan-2-yloxy)undeca-2,9-dien-6-yl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-6-methylsulfonyloxyhexyl] acetate
SMILESCC=CC(CC(CCC=C(C)C)C1C(OC2CCCCO2)CC2C=C(C(CCCCOC(C)=O)COS(C)(=O)=O)CC21)OC1CCCCO1
InChIInChI=1S/C39H64O9S/c1-6-14-34(47-37-18-8-11-21-44-37)24-30(17-13-15-28(2)3)39-35-25-32(23-33(35)26-36(39)48-38-19-9-12-22-45-38)31(27-46-49(5,41)42)16-7-10-20-43-29(4)40/h6,14-15,23,30-31,33-39H,7-13,16-22,24-27H2,1-5H3
InChIKeyXLHIXJHHMVBFAV-UHFFFAOYSA-N
MW709.00 g/mol
LogP8.05
Rot. Bonds20

About [5-[6-[2-methyl-8-(oxan-2-yloxy)undeca-2,9-dien-6-yl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-6-methylsulfonyloxyhexyl] acetate

[5-[6-[2-methyl-8-(oxan-2-yloxy)undeca-2,9-dien-6-yl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-6-methylsulfonyloxyhexyl] acetate (PubChem CID 173401854) has the molecular formula C39H64O9S and a molecular weight of 709.00 g/mol. Its IUPAC name is [5-[6-[2-methyl-8-(oxan-2-yloxy)undeca-2,9-dien-6-yl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-6-methylsulfonyloxyhexyl] acetate.

Molecular Properties

Compound Name[5-[6-[2-methyl-8-(oxan-2-yloxy)undeca-2,9-dien-6-yl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-6-methylsulfonyloxyhexyl] acetate
PubChem CID173401854
Molecular FormulaC39H64O9S
Molecular Weight709.00 g/mol
Exact Mass708.43
IUPAC Name[5-[6-[2-methyl-8-(oxan-2-yloxy)undeca-2,9-dien-6-yl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-6-methylsulfonyloxyhexyl] acetate
SMILESCC=CC(CC(CCC=C(C)C)C1C(OC2CCCCO2)CC2C=C(C(CCCCOC(C)=O)COS(C)(=O)=O)CC21)OC1CCCCO1
InChIInChI=1S/C39H64O9S/c1-6-14-34(47-37-18-8-11-21-44-37)24-30(17-13-15-28(2)3)39-35-25-32(23-33(35)26-36(39)48-38-19-9-12-22-45-38)31(27-46-49(5,41)42)16-7-10-20-43-29(4)40/h6,14-15,23,30-31,33-39H,7-13,16-22,24-27H2,1-5H3
InChIKeyXLHIXJHHMVBFAV-UHFFFAOYSA-N
XLogP8.05
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.00
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [5-[6-[2-methyl-8-(oxan-2-yloxy)undeca-2,9-dien-6-yl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-6-methylsulfonyloxyhexyl] acetate with MolForge

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Related Compounds

[6-[tert-butyl(dimethyl)silyl]oxy-5-[6-[2-methyl-8-(oxan-2-yloxy)undeca-2,9-dien-6-yl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]hexyl] acetate
CID 70410567
6-[tert-butyl(dimethyl)silyl]oxy-5-[6-[2-methyl-8-(oxan-2-yloxy)undeca-2,9-dien-6-yl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]hexan-1-ol
CID 70410664
methyl 2-[1-[4-[2-methyl-8-(oxan-2-yloxy)undeca-2,9-dien-6-yl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-methylsulfonyloxypropan-2-yl]oxyacetate
CID 173407741
[6-methylsulfonyloxy-5-[(4R,5R)-5-(oxan-2-yloxy)-4-[8-(oxan-2-yloxy)oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]hexyl] acetate
CID 88602398
2-[(3aR,5S,6S,6aS)-5-(oxan-2-yloxy)-6-[3-(oxan-2-yloxy)oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl acetate
CID 54182530
2-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl acetate
CID 14854668
methyl 5-[(3aR,5R,6S,6aS)-5-(oxan-2-yloxy)-6-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoate
CID 54497343
methyl 2-[3-methylsulfonyloxy-2-[(4S,5R)-5-(oxan-2-yloxy)-4-(oxan-2-yloxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propoxy]acetate
CID 22840128
methyl 4-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-2-methylbut-3-enoate
CID 70450056
methyl 2-[2-[(3aR,4R,5R,6aS)-4-[(E,3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-3-methylsulfonyloxypropoxy]acetate
CID 10327143
7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enyl N-methylsulfonylcarbamate
CID 57266860
2-[2-[(3aR,5R,6R,6aR)-6-[(5R)-5,9-dimethyl-1-(oxan-2-yloxy)deca-1,8-dienyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylsulfanyl]acetic acid
CID 57111142

Frequently Asked Questions

What is the IUPAC name of [5-[6-[2-methyl-8-(oxan-2-yloxy)undeca-2,9-dien-6-yl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-6-methylsulfonyloxyhexyl] acetate?
The IUPAC name of [5-[6-[2-methyl-8-(oxan-2-yloxy)undeca-2,9-dien-6-yl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-6-methylsulfonyloxyhexyl] acetate (CID 173401854) is [5-[6-[2-methyl-8-(oxan-2-yloxy)undeca-2,9-dien-6-yl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-6-methylsulfonyloxyhexyl] acetate.
What is the SMILES notation for [5-[6-[2-methyl-8-(oxan-2-yloxy)undeca-2,9-dien-6-yl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-6-methylsulfonyloxyhexyl] acetate?
The canonical SMILES for [5-[6-[2-methyl-8-(oxan-2-yloxy)undeca-2,9-dien-6-yl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-6-methylsulfonyloxyhexyl] acetate is CC=CC(CC(CCC=C(C)C)C1C(OC2CCCCO2)CC2C=C(C(CCCCOC(C)=O)COS(C)(=O)=O)CC21)OC1CCCCO1.
What is the InChIKey of [5-[6-[2-methyl-8-(oxan-2-yloxy)undeca-2,9-dien-6-yl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-6-methylsulfonyloxyhexyl] acetate?
The InChIKey is XLHIXJHHMVBFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H64O9S/c1-6-14-34(47-37-18-8-11-21-44-37)24-30(17-13-15-28(2)3)39-35-25-32(23-33(35)26-36(39)48-38-19-9-12-22-45-38)31(27-46-49(5,41)42)16-7-10-20-43-29(4)40/h6,14-15,23,30-31,33-39H,7-13,16-22,24-27H2,1-5H3.
What are the key properties of [5-[6-[2-methyl-8-(oxan-2-yloxy)undeca-2,9-dien-6-yl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-6-methylsulfonyloxyhexyl] acetate?
[5-[6-[2-methyl-8-(oxan-2-yloxy)undeca-2,9-dien-6-yl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-6-methylsulfonyloxyhexyl] acetate has a molecular weight of 709.00 g/mol, XLogP of 8.05, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[6-[2-methyl-8-(oxan-2-yloxy)undeca-2,9-dien-6-yl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-6-methylsulfonyloxyhexyl] acetate is sourced from PubChem (CID 173401854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).