3-[(2S,3aS,7aS)-5-[(2R,4R)-5-[(2S,3R,4R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-4-hydroxy-2-methyl-3-methylidenepentyl]-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate

C40H63IO8S — CID 89182142

IUPAC3-[(2S,3aS,7aS)-5-[(2R,4R)-5-[(2S,3R,4R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-4-hydroxy-2-methyl-3-methylidenepentyl]-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate
SMILESC=C([C@H](C)CC1CC[C@@H]2O[C@@H](CCCOC(=O)C(C)(C)C)C[C@]2(CI)O1)[C@H](O)C[C@@H]1OC(C[C@H](C)CC)[C@H](C)[C@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C40H63IO8S/c1-9-26(2)20-35-29(5)33(24-50(44,45)32-15-11-10-12-16-32)36(48-35)22-34(42)28(4)27(3)21-30-17-18-37-40(25-41,49-30)23-31(47-37)14-13-19-46-38(43)39(6,7)8/h10-12,15-16,26-27,29-31,33-37,42H,4,9,13-14,17-25H2,1-3,5-8H3/t26-,27-,29-,30?,31+,33-,34-,35?,36+,37+,40-/m1/s1
InChIKeyYKKVHQWURSOFLT-ZRYUHHFVSA-N
MW830.91 g/mol
LogP8.13
Rot. Bonds17

About 3-[(2S,3aS,7aS)-5-[(2R,4R)-5-[(2S,3R,4R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-4-hydroxy-2-methyl-3-methylidenepentyl]-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate

3-[(2S,3aS,7aS)-5-[(2R,4R)-5-[(2S,3R,4R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-4-hydroxy-2-methyl-3-methylidenepentyl]-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate (PubChem CID 89182142) has the molecular formula C40H63IO8S and a molecular weight of 830.91 g/mol. Its IUPAC name is 3-[(2S,3aS,7aS)-5-[(2R,4R)-5-[(2S,3R,4R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-4-hydroxy-2-methyl-3-methylidenepentyl]-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name3-[(2S,3aS,7aS)-5-[(2R,4R)-5-[(2S,3R,4R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-4-hydroxy-2-methyl-3-methylidenepentyl]-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate
PubChem CID89182142
Molecular FormulaC40H63IO8S
Molecular Weight830.91 g/mol
Exact Mass830.33
IUPAC Name3-[(2S,3aS,7aS)-5-[(2R,4R)-5-[(2S,3R,4R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-4-hydroxy-2-methyl-3-methylidenepentyl]-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate
SMILESC=C([C@H](C)CC1CC[C@@H]2O[C@@H](CCCOC(=O)C(C)(C)C)C[C@]2(CI)O1)[C@H](O)C[C@@H]1OC(C[C@H](C)CC)[C@H](C)[C@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C40H63IO8S/c1-9-26(2)20-35-29(5)33(24-50(44,45)32-15-11-10-12-16-32)36(48-35)22-34(42)28(4)27(3)21-30-17-18-37-40(25-41,49-30)23-31(47-37)14-13-19-46-38(43)39(6,7)8/h10-12,15-16,26-27,29-31,33-37,42H,4,9,13-14,17-25H2,1-3,5-8H3/t26-,27-,29-,30?,31+,33-,34-,35?,36+,37+,40-/m1/s1
InChIKeyYKKVHQWURSOFLT-ZRYUHHFVSA-N
XLogP8.13
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.91
LogP ≤ 58.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3aS,7aS)-5-[(2R,4R)-5-[(2S,3R,4R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-4-hydroxy-2-methyl-3-methylidenepentyl]-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate?
The IUPAC name of 3-[(2S,3aS,7aS)-5-[(2R,4R)-5-[(2S,3R,4R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-4-hydroxy-2-methyl-3-methylidenepentyl]-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate (CID 89182142) is 3-[(2S,3aS,7aS)-5-[(2R,4R)-5-[(2S,3R,4R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-4-hydroxy-2-methyl-3-methylidenepentyl]-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate.
What is the SMILES notation for 3-[(2S,3aS,7aS)-5-[(2R,4R)-5-[(2S,3R,4R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-4-hydroxy-2-methyl-3-methylidenepentyl]-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate?
The canonical SMILES for 3-[(2S,3aS,7aS)-5-[(2R,4R)-5-[(2S,3R,4R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-4-hydroxy-2-methyl-3-methylidenepentyl]-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate is C=C([C@H](C)CC1CC[C@@H]2O[C@@H](CCCOC(=O)C(C)(C)C)C[C@]2(CI)O1)[C@H](O)C[C@@H]1OC(C[C@H](C)CC)[C@H](C)[C@H]1CS(=O)(=O)c1ccccc1.
What is the InChIKey of 3-[(2S,3aS,7aS)-5-[(2R,4R)-5-[(2S,3R,4R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-4-hydroxy-2-methyl-3-methylidenepentyl]-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate?
The InChIKey is YKKVHQWURSOFLT-ZRYUHHFVSA-N. The full InChI is InChI=1S/C40H63IO8S/c1-9-26(2)20-35-29(5)33(24-50(44,45)32-15-11-10-12-16-32)36(48-35)22-34(42)28(4)27(3)21-30-17-18-37-40(25-41,49-30)23-31(47-37)14-13-19-46-38(43)39(6,7)8/h10-12,15-16,26-27,29-31,33-37,42H,4,9,13-14,17-25H2,1-3,5-8H3/t26-,27-,29-,30?,31+,33-,34-,35?,36+,37+,40-/m1/s1.
What are the key properties of 3-[(2S,3aS,7aS)-5-[(2R,4R)-5-[(2S,3R,4R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-4-hydroxy-2-methyl-3-methylidenepentyl]-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate?
3-[(2S,3aS,7aS)-5-[(2R,4R)-5-[(2S,3R,4R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-4-hydroxy-2-methyl-3-methylidenepentyl]-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate has a molecular weight of 830.91 g/mol, XLogP of 8.13, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3aS,7aS)-5-[(2R,4R)-5-[(2S,3R,4R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-4-hydroxy-2-methyl-3-methylidenepentyl]-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate is sourced from PubChem (CID 89182142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).