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

C35H58O10S — CID 10327143

IUPACmethyl 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
SMILESCCCCC(C)(C)[C@@H](/C=C/[C@@H]1[C@H]2C=C(C(COCC(=O)OC)COS(C)(=O)=O)C[C@H]2C[C@H]1OC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C35H58O10S/c1-6-7-16-35(2,3)31(45-34-13-9-11-18-42-34)15-14-28-29-20-25(19-26(29)21-30(28)44-33-12-8-10-17-41-33)27(23-43-46(5,37)38)22-40-24-32(36)39-4/h14-15,20,26-31,33-34H,6-13,16-19,21-24H2,1-5H3/b15-14+/t26-,27?,28+,29-,30+,31+,33?,34?/m0/s1
InChIKeyBOXAUNIUTXCANT-IUHVALBSSA-N
MW670.91 g/mol
LogP5.95
Rot. Bonds18

About 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

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 (PubChem CID 10327143) has the molecular formula C35H58O10S and a molecular weight of 670.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID10327143
Molecular FormulaC35H58O10S
Molecular Weight670.91 g/mol
Exact Mass670.38
IUPAC Namemethyl 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
SMILESCCCCC(C)(C)[C@@H](/C=C/[C@@H]1[C@H]2C=C(C(COCC(=O)OC)COS(C)(=O)=O)C[C@H]2C[C@H]1OC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C35H58O10S/c1-6-7-16-35(2,3)31(45-34-13-9-11-18-42-34)15-14-28-29-20-25(19-26(29)21-30(28)44-33-12-8-10-17-41-33)27(23-43-46(5,37)38)22-40-24-32(36)39-4/h14-15,20,26-31,33-34H,6-13,16-19,21-24H2,1-5H3/b15-14+/t26-,27?,28+,29-,30+,31+,33?,34?/m0/s1
InChIKeyBOXAUNIUTXCANT-IUHVALBSSA-N
XLogP5.95
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.91
LogP ≤ 55.95
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-[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 with MolForge

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Related Compounds

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
[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-[(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
methyl 7-[(1R,2R,3R)-2-[(E,3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-3-hydroxyheptanoate
CID 13055586
methyl 5-[(3R,3aR,4R,5R,6aS)-4-[(E,3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-fluoro-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate
CID 70435038
methyl 7-[(4R,5R)-5-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-4-(oxan-2-yloxy)cyclopenten-1-yl]hept-5-enoate
CID 54225808
5-[(3aR,4R,5R,6aR)-4-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-bromopentanoic acid
CID 54277271
2-[3-[(E)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-4-(oxan-2-yloxy)-1,1-dioxothiolan-2-yl]acetaldehyde
CID 88809022
7-[(1R,2R,3R)-2-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-3-hydroxyheptanoic acid
CID 54482100
methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4,4-difluoro-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]-7-fluorohept-5-enoate
CID 70487915
4-[(E)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70524828

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCC(C)(C)[C@@H](/C=C/[C@@H]1[C@H]2C=C(C(COCC(=O)OC)COS(C)(=O)=O)C[C@H]2C[C@H]1OC1CCCCO1)OC1CCCCO1.
What is the InChIKey of 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?
The InChIKey is BOXAUNIUTXCANT-IUHVALBSSA-N. The full InChI is InChI=1S/C35H58O10S/c1-6-7-16-35(2,3)31(45-34-13-9-11-18-42-34)15-14-28-29-20-25(19-26(29)21-30(28)44-33-12-8-10-17-41-33)27(23-43-46(5,37)38)22-40-24-32(36)39-4/h14-15,20,26-31,33-34H,6-13,16-19,21-24H2,1-5H3/b15-14+/t26-,27?,28+,29-,30+,31+,33?,34?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 670.91 g/mol, XLogP of 5.95, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10327143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).