[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

C35H58O9S — CID 88602398

IUPAC[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
SMILESCC(=O)OCCCCC(COS(C)(=O)=O)C1=CC2C(C1)C[C@@H](OC1CCCCO1)[C@@H]2C=CCCCCCCOC1CCCCO1
InChIInChI=1S/C35H58O9S/c1-27(36)39-19-12-8-15-28(26-43-45(2,37)38)29-23-30-25-33(44-35-18-10-14-22-42-35)31(32(30)24-29)16-7-5-3-4-6-11-20-40-34-17-9-13-21-41-34/h7,16,24,28,30-35H,3-6,8-15,17-23,25-26H2,1-2H3/t28?,30?,31-,32?,33-,34?,35?/m1/s1
InChIKeyLVFLJRPJHJLNOL-ARYMIWJDSA-N
MW654.91 g/mol
LogP6.86
Rot. Bonds20

About [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

[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 (PubChem CID 88602398) has the molecular formula C35H58O9S and a molecular weight of 654.91 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID88602398
Molecular FormulaC35H58O9S
Molecular Weight654.91 g/mol
Exact Mass654.38
IUPAC Name[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
SMILESCC(=O)OCCCCC(COS(C)(=O)=O)C1=CC2C(C1)C[C@@H](OC1CCCCO1)[C@@H]2C=CCCCCCCOC1CCCCO1
InChIInChI=1S/C35H58O9S/c1-27(36)39-19-12-8-15-28(26-43-45(2,37)38)29-23-30-25-33(44-35-18-10-14-22-42-35)31(32(30)24-29)16-7-5-3-4-6-11-20-40-34-17-9-13-21-41-34/h7,16,24,28,30-35H,3-6,8-15,17-23,25-26H2,1-2H3/t28?,30?,31-,32?,33-,34?,35?/m1/s1
InChIKeyLVFLJRPJHJLNOL-ARYMIWJDSA-N
XLogP6.86
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.91
LogP ≤ 56.86
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 [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 with MolForge

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Related Compounds

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
[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
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
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
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
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 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
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-methylcarbamate
CID 57146715
2-[(1R,2R,3S,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[8-[(3,4,5,6-tetrahydroxy-2H-pyran-2-yl)oxy]oct-1-enyl]cyclopentyl]acetaldehyde
CID 88838745
[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
[(Z)-7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enyl] 2-methylpropanoate
CID 70570234
2-[2-[2-[2-[11-(oxan-2-yloxy)undecoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
CID 142550860

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(=O)OCCCCC(COS(C)(=O)=O)C1=CC2C(C1)C[C@@H](OC1CCCCO1)[C@@H]2C=CCCCCCCOC1CCCCO1.
What is the InChIKey of [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?
The InChIKey is LVFLJRPJHJLNOL-ARYMIWJDSA-N. The full InChI is InChI=1S/C35H58O9S/c1-27(36)39-19-12-8-15-28(26-43-45(2,37)38)29-23-30-25-33(44-35-18-10-14-22-42-35)31(32(30)24-29)16-7-5-3-4-6-11-20-40-34-17-9-13-21-41-34/h7,16,24,28,30-35H,3-6,8-15,17-23,25-26H2,1-2H3/t28?,30?,31-,32?,33-,34?,35?/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 654.91 g/mol, XLogP of 6.86, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 88602398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).