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

C26H42O10S — CID 22840128

IUPACmethyl 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
SMILESCOC(=O)COCC(COS(C)(=O)=O)C1=CC2C(C1)C[C@@H](OC1CCCCO1)[C@@H]2COC1CCCCO1
InChIInChI=1S/C26H42O10S/c1-30-24(27)17-31-14-20(15-35-37(2,28)29)18-11-19-13-23(36-26-8-4-6-10-33-26)22(21(19)12-18)16-34-25-7-3-5-9-32-25/h12,19-23,25-26H,3-11,13-17H2,1-2H3/t19?,20?,21?,22-,23-,25?,26?/m1/s1
InChIKeyYGYSERJBGBCAKC-ZBTZWDAMSA-N
MW546.68 g/mol
LogP2.81
Rot. Bonds13

About 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

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 (PubChem CID 22840128) has the molecular formula C26H42O10S and a molecular weight of 546.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID22840128
Molecular FormulaC26H42O10S
Molecular Weight546.68 g/mol
Exact Mass546.25
IUPAC Namemethyl 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
SMILESCOC(=O)COCC(COS(C)(=O)=O)C1=CC2C(C1)C[C@@H](OC1CCCCO1)[C@@H]2COC1CCCCO1
InChIInChI=1S/C26H42O10S/c1-30-24(27)17-31-14-20(15-35-37(2,28)29)18-11-19-13-23(36-26-8-4-6-10-33-26)22(21(19)12-18)16-34-25-7-3-5-9-32-25/h12,19-23,25-26H,3-11,13-17H2,1-2H3/t19?,20?,21?,22-,23-,25?,26?/m1/s1
InChIKeyYGYSERJBGBCAKC-ZBTZWDAMSA-N
XLogP2.81
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.68
LogP ≤ 52.81
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-[3-methylsulfonyloxy-2-[(4S,5R)-5-(oxan-2-yloxy)-4-(oxan-2-yloxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propoxy]acetate with MolForge

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Related Compounds

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 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
[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 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
methyl 2-[(1R,2S)-2-(methoxymethyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]acetate
CID 22828442
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 5-[3-[(1R,2S,3S,5R)-5-chloro-2-(methylsulfonyloxymethyl)-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate
CID 146027088
methyl 2-[(1S,2R,3S)-3-(oxan-2-yloxy)-5-oxo-2-(phenylmethoxymethyl)cyclopentyl]acetate
CID 22828441
[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 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
2-(2-azidoethoxy)acetic acid;methyl 2-(2-azidoethoxy)acetate;methyl 2-(2-hydroxyethoxy)acetate;methyl 2-(2-methylsulfonyloxyethoxy)acetate;methyl 2-[2-(oxan-2-yloxy)ethoxy]acetate;methyl propanoate;2-(oxan-2-yloxy)ethanol
CID 157133656
methyl 2-hydroxyacetate;2-(oxan-2-yloxy)oxane
CID 67915115

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)COCC(COS(C)(=O)=O)C1=CC2C(C1)C[C@@H](OC1CCCCO1)[C@@H]2COC1CCCCO1.
What is the InChIKey of 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?
The InChIKey is YGYSERJBGBCAKC-ZBTZWDAMSA-N. The full InChI is InChI=1S/C26H42O10S/c1-30-24(27)17-31-14-20(15-35-37(2,28)29)18-11-19-13-23(36-26-8-4-6-10-33-26)22(21(19)12-18)16-34-25-7-3-5-9-32-25/h12,19-23,25-26H,3-11,13-17H2,1-2H3/t19?,20?,21?,22-,23-,25?,26?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 546.68 g/mol, XLogP of 2.81, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22840128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).