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

C37H60O10S — CID 173407741

IUPACmethyl 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
SMILESCC=CC(CC(CCC=C(C)C)C1C(OC2CCCCO2)CC2CC(C(OS(C)(=O)=O)C(C)OCC(=O)OC)=CC21)OC1CCCCO1
InChIInChI=1S/C37H60O10S/c1-7-13-30(45-34-16-8-10-18-42-34)21-27(15-12-14-25(2)3)36-31-22-29(20-28(31)23-32(36)46-35-17-9-11-19-43-35)37(47-48(6,39)40)26(4)44-24-33(38)41-5/h7,13-14,22,26-28,30-32,34-37H,8-12,15-21,23-24H2,1-6H3
InChIKeyQUTGBIUPTQTPIH-UHFFFAOYSA-N
MW696.94 g/mol
LogP6.64
Rot. Bonds18

About 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

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 (PubChem CID 173407741) has the molecular formula C37H60O10S and a molecular weight of 696.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID173407741
Molecular FormulaC37H60O10S
Molecular Weight696.94 g/mol
Exact Mass696.39
IUPAC Namemethyl 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
SMILESCC=CC(CC(CCC=C(C)C)C1C(OC2CCCCO2)CC2CC(C(OS(C)(=O)=O)C(C)OCC(=O)OC)=CC21)OC1CCCCO1
InChIInChI=1S/C37H60O10S/c1-7-13-30(45-34-16-8-10-18-42-34)21-27(15-12-14-25(2)3)36-31-22-29(20-28(31)23-32(36)46-35-17-9-11-19-43-35)37(47-48(6,39)40)26(4)44-24-33(38)41-5/h7,13-14,22,26-28,30-32,34-37H,8-12,15-21,23-24H2,1-6H3
InChIKeyQUTGBIUPTQTPIH-UHFFFAOYSA-N
XLogP6.64
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.94
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

[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
[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-[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 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
methyl 2-[3-hydroxy-2-[(4S,5R)-5-(oxan-2-yloxy)-4-(oxan-2-yloxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propoxy]acetate
CID 22840112
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
[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
methyl (5E)-5-[(3aS,4S,5R,6aS)-5-(oxan-2-yloxy)-4-[(Z,3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
CID 70409256
methyl 2-[(3aR,4R,5R,6aS)-4-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-3-phenylmethoxypropanoate
CID 10100470
methyl 7-[(1R,2R,3R)-2-[(3S,5S)-5-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoate
CID 57167631
methyl (4S)-4-[(2S)-oxan-2-yl]oxypentanoate
CID 11746035

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC=CC(CC(CCC=C(C)C)C1C(OC2CCCCO2)CC2CC(C(OS(C)(=O)=O)C(C)OCC(=O)OC)=CC21)OC1CCCCO1.
What is the InChIKey of 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?
The InChIKey is QUTGBIUPTQTPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H60O10S/c1-7-13-30(45-34-16-8-10-18-42-34)21-27(15-12-14-25(2)3)36-31-22-29(20-28(31)23-32(36)46-35-17-9-11-19-43-35)37(47-48(6,39)40)26(4)44-24-33(38)41-5/h7,13-14,22,26-28,30-32,34-37H,8-12,15-21,23-24H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 696.94 g/mol, XLogP of 6.64, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 173407741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).