cis-tert-butyl (1R,3R)-3-[(E)-2-(benzenesulfonyl)-7-hydroxy-3-methyloct-3-enyl]-2,2-dimethylcyclopropane-1-carboxylate

C25H38O5S — CID 10765982

IUPACcis-tert-butyl (1R,3R)-3-[(E)-2-(benzenesulfonyl)-7-hydroxy-3-methyloct-3-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESC/C(=C\CCC(C)O)C(C[C@@H]1[C@@H](C(=O)OC(C)(C)C)C1(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H38O5S/c1-17(12-11-13-18(2)26)21(31(28,29)19-14-9-8-10-15-19)16-20-22(25(20,6)7)23(27)30-24(3,4)5/h8-10,12,14-15,18,20-22,26H,11,13,16H2,1-7H3/b17-12+/t18?,20-,21?,22+/m1/s1
InChIKeyWLLIJNMTWGZPTL-AICYWVNZSA-N
MW450.64 g/mol
LogP4.94
Rot. Bonds9

About cis-tert-butyl (1R,3R)-3-[(E)-2-(benzenesulfonyl)-7-hydroxy-3-methyloct-3-enyl]-2,2-dimethylcyclopropane-1-carboxylate

cis-tert-butyl (1R,3R)-3-[(E)-2-(benzenesulfonyl)-7-hydroxy-3-methyloct-3-enyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 10765982) has the molecular formula C25H38O5S and a molecular weight of 450.64 g/mol. Its IUPAC name is cis-tert-butyl (1R,3R)-3-[(E)-2-(benzenesulfonyl)-7-hydroxy-3-methyloct-3-enyl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-tert-butyl (1R,3R)-3-[(E)-2-(benzenesulfonyl)-7-hydroxy-3-methyloct-3-enyl]-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID10765982
Molecular FormulaC25H38O5S
Molecular Weight450.64 g/mol
Exact Mass450.24
IUPAC Namecis-tert-butyl (1R,3R)-3-[(E)-2-(benzenesulfonyl)-7-hydroxy-3-methyloct-3-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESC/C(=C\CCC(C)O)C(C[C@@H]1[C@@H](C(=O)OC(C)(C)C)C1(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H38O5S/c1-17(12-11-13-18(2)26)21(31(28,29)19-14-9-8-10-15-19)16-20-22(25(20,6)7)23(27)30-24(3,4)5/h8-10,12,14-15,18,20-22,26H,11,13,16H2,1-7H3/b17-12+/t18?,20-,21?,22+/m1/s1
InChIKeyWLLIJNMTWGZPTL-AICYWVNZSA-N
XLogP4.94
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.64
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 11739536
(3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-(2-hydroxyethyl)-5-propyloxolan-2-one
CID 44580243
(3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-prop-2-enyl-5-propyloxolan-2-one
CID 44580244
AG-G-96295
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Tert-butyl 6-hydroxy-7-[4-(trifluoromethyl)phenyl]sulfonylheptanoate
CID 156213025
13-[3-(Benzenesulfonyl)-2-methylpropyl]-oxacyclotridecan-2-one
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tert-butyl (8S)-8-hydroxy-2-methyl-9-[(R)-(4-methylphenyl)sulfinyl]-3,6-dioxononanoate
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tert-butyl (2R,3S)-3-hydroxy-2-(phenylsulfanylmethyl)octanoate
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ethyl (1R,2R,3S)-2-(4-methylphenyl)sulfonyl-3-propylcyclopropane-1-carboxylate
CID 12170682

Frequently Asked Questions

What is the IUPAC name of cis-tert-butyl (1R,3R)-3-[(E)-2-(benzenesulfonyl)-7-hydroxy-3-methyloct-3-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of cis-tert-butyl (1R,3R)-3-[(E)-2-(benzenesulfonyl)-7-hydroxy-3-methyloct-3-enyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 10765982) is cis-tert-butyl (1R,3R)-3-[(E)-2-(benzenesulfonyl)-7-hydroxy-3-methyloct-3-enyl]-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-tert-butyl (1R,3R)-3-[(E)-2-(benzenesulfonyl)-7-hydroxy-3-methyloct-3-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for cis-tert-butyl (1R,3R)-3-[(E)-2-(benzenesulfonyl)-7-hydroxy-3-methyloct-3-enyl]-2,2-dimethylcyclopropane-1-carboxylate is C/C(=C\CCC(C)O)C(C[C@@H]1[C@@H](C(=O)OC(C)(C)C)C1(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of cis-tert-butyl (1R,3R)-3-[(E)-2-(benzenesulfonyl)-7-hydroxy-3-methyloct-3-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is WLLIJNMTWGZPTL-AICYWVNZSA-N. The full InChI is InChI=1S/C25H38O5S/c1-17(12-11-13-18(2)26)21(31(28,29)19-14-9-8-10-15-19)16-20-22(25(20,6)7)23(27)30-24(3,4)5/h8-10,12,14-15,18,20-22,26H,11,13,16H2,1-7H3/b17-12+/t18?,20-,21?,22+/m1/s1.
What are the key properties of cis-tert-butyl (1R,3R)-3-[(E)-2-(benzenesulfonyl)-7-hydroxy-3-methyloct-3-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
cis-tert-butyl (1R,3R)-3-[(E)-2-(benzenesulfonyl)-7-hydroxy-3-methyloct-3-enyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 450.64 g/mol, XLogP of 4.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-tert-butyl (1R,3R)-3-[(E)-2-(benzenesulfonyl)-7-hydroxy-3-methyloct-3-enyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 10765982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).