[(3S,4S)-1,6-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(4-methylphenyl)sulfonyloxyhexan-3-yl] 4-methylbenzenesulfonate

C30H42O10S2 — CID 10841654

IUPAC[(3S,4S)-1,6-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(4-methylphenyl)sulfonyloxyhexan-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H](CC[C@@H]2COC(C)(C)O2)[C@H](CC[C@@H]2COC(C)(C)O2)OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C30H42O10S2/c1-21-7-13-25(14-8-21)41(31,32)39-27(17-11-23-19-35-29(3,4)37-23)28(18-12-24-20-36-30(5,6)38-24)40-42(33,34)26-15-9-22(2)10-16-26/h7-10,13-16,23-24,27-28H,11-12,17-20H2,1-6H3/t23-,24-,27+,28+/m1/s1
InChIKeyGJNFTRJTCQZTHY-ZBVBGGFBSA-N
MW626.79 g/mol
LogP5.01
Rot. Bonds13

About [(3S,4S)-1,6-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(4-methylphenyl)sulfonyloxyhexan-3-yl] 4-methylbenzenesulfonate

[(3S,4S)-1,6-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(4-methylphenyl)sulfonyloxyhexan-3-yl] 4-methylbenzenesulfonate (PubChem CID 10841654) has the molecular formula C30H42O10S2 and a molecular weight of 626.79 g/mol. Its IUPAC name is [(3S,4S)-1,6-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(4-methylphenyl)sulfonyloxyhexan-3-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3S,4S)-1,6-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(4-methylphenyl)sulfonyloxyhexan-3-yl] 4-methylbenzenesulfonate
PubChem CID10841654
Molecular FormulaC30H42O10S2
Molecular Weight626.79 g/mol
Exact Mass626.22
IUPAC Name[(3S,4S)-1,6-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(4-methylphenyl)sulfonyloxyhexan-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H](CC[C@@H]2COC(C)(C)O2)[C@H](CC[C@@H]2COC(C)(C)O2)OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C30H42O10S2/c1-21-7-13-25(14-8-21)41(31,32)39-27(17-11-23-19-35-29(3,4)37-23)28(18-12-24-20-36-30(5,6)38-24)40-42(33,34)26-15-9-22(2)10-16-26/h7-10,13-16,23-24,27-28H,11-12,17-20H2,1-6H3/t23-,24-,27+,28+/m1/s1
InChIKeyGJNFTRJTCQZTHY-ZBVBGGFBSA-N
XLogP5.01
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.79
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(3S,4S)-1,6-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(4-methylphenyl)sulfonyloxyhexan-3-yl] 4-methylbenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 2723760
4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butyl 4-methylbenzenesulfonate
CID 12770866
methyl 4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]benzenesulfonate
CID 172820946
2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)sulfonyloxyacetic acid
CID 87094475
2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(4-methylphenyl)sulfonyloxyacetic acid
CID 87094476
(2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-methylbenzenesulfonate
CID 14893699
[(2S,5R,6R,9S)-1,2,9,10-tetrahydroxy-6-(4-methylphenyl)sulfonyloxydecan-5-yl] 4-methylbenzenesulfonate
CID 11060647
[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 13122564
2,2-dimethyl-4-[(4-methylphenoxy)methyl]-1,3-dioxolane
CID 66834871
2-[(2R)-oxiran-2-yl]ethyl 4-methylbenzenesulfonate
CID 11770614
[(3aR,5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate
CID 88559759
[2-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-5-oxo-2H-furan-4-yl] 4-methylbenzenesulfonate
CID 118268443

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-1,6-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(4-methylphenyl)sulfonyloxyhexan-3-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(3S,4S)-1,6-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(4-methylphenyl)sulfonyloxyhexan-3-yl] 4-methylbenzenesulfonate (CID 10841654) is [(3S,4S)-1,6-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(4-methylphenyl)sulfonyloxyhexan-3-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(3S,4S)-1,6-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(4-methylphenyl)sulfonyloxyhexan-3-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(3S,4S)-1,6-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(4-methylphenyl)sulfonyloxyhexan-3-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@@H](CC[C@@H]2COC(C)(C)O2)[C@H](CC[C@@H]2COC(C)(C)O2)OS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(3S,4S)-1,6-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(4-methylphenyl)sulfonyloxyhexan-3-yl] 4-methylbenzenesulfonate?
The InChIKey is GJNFTRJTCQZTHY-ZBVBGGFBSA-N. The full InChI is InChI=1S/C30H42O10S2/c1-21-7-13-25(14-8-21)41(31,32)39-27(17-11-23-19-35-29(3,4)37-23)28(18-12-24-20-36-30(5,6)38-24)40-42(33,34)26-15-9-22(2)10-16-26/h7-10,13-16,23-24,27-28H,11-12,17-20H2,1-6H3/t23-,24-,27+,28+/m1/s1.
What are the key properties of [(3S,4S)-1,6-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(4-methylphenyl)sulfonyloxyhexan-3-yl] 4-methylbenzenesulfonate?
[(3S,4S)-1,6-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(4-methylphenyl)sulfonyloxyhexan-3-yl] 4-methylbenzenesulfonate has a molecular weight of 626.79 g/mol, XLogP of 5.01, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-1,6-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(4-methylphenyl)sulfonyloxyhexan-3-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10841654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).