(1S)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-(3-phenylpropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(4-methylphenyl)sulfonylethane-1,2-diol

C25H32O8S — CID 18655982

IUPAC(1S)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-(3-phenylpropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(4-methylphenyl)sulfonylethane-1,2-diol
SMILESCc1ccc(S(=O)(=O)C(O)[C@@H](O)[C@H]2O[C@H](OCCCc3ccccc3)[C@H]3OC(C)(C)O[C@H]32)cc1
InChIInChI=1S/C25H32O8S/c1-16-11-13-18(14-12-16)34(28,29)23(27)19(26)20-21-22(33-25(2,3)32-21)24(31-20)30-15-7-10-17-8-5-4-6-9-17/h4-6,8-9,11-14,19-24,26-27H,7,10,15H2,1-3H3/t19-,20+,21-,22-,23?,24-/m0/s1
InChIKeyLLIGQWRMXXYHOB-YWDBJZARSA-N
MW492.59 g/mol
LogP2.34
Rot. Bonds9

About (1S)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-(3-phenylpropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(4-methylphenyl)sulfonylethane-1,2-diol

(1S)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-(3-phenylpropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(4-methylphenyl)sulfonylethane-1,2-diol (PubChem CID 18655982) has the molecular formula C25H32O8S and a molecular weight of 492.59 g/mol. Its IUPAC name is (1S)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-(3-phenylpropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(4-methylphenyl)sulfonylethane-1,2-diol.

Molecular Properties

Compound Name(1S)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-(3-phenylpropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(4-methylphenyl)sulfonylethane-1,2-diol
PubChem CID18655982
Molecular FormulaC25H32O8S
Molecular Weight492.59 g/mol
Exact Mass492.18
IUPAC Name(1S)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-(3-phenylpropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(4-methylphenyl)sulfonylethane-1,2-diol
SMILESCc1ccc(S(=O)(=O)C(O)[C@@H](O)[C@H]2O[C@H](OCCCc3ccccc3)[C@H]3OC(C)(C)O[C@H]32)cc1
InChIInChI=1S/C25H32O8S/c1-16-11-13-18(14-12-16)34(28,29)23(27)19(26)20-21-22(33-25(2,3)32-21)24(31-20)30-15-7-10-17-8-5-4-6-9-17/h4-6,8-9,11-14,19-24,26-27H,7,10,15H2,1-3H3/t19-,20+,21-,22-,23?,24-/m0/s1
InChIKeyLLIGQWRMXXYHOB-YWDBJZARSA-N
XLogP2.34
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.59
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-(3-phenylpropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(4-methylphenyl)sulfonylethane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-(3-phenylpropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(4-methylphenyl)sulfonylethane-1,2-diol?
The IUPAC name of (1S)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-(3-phenylpropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(4-methylphenyl)sulfonylethane-1,2-diol (CID 18655982) is (1S)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-(3-phenylpropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(4-methylphenyl)sulfonylethane-1,2-diol.
What is the SMILES notation for (1S)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-(3-phenylpropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(4-methylphenyl)sulfonylethane-1,2-diol?
The canonical SMILES for (1S)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-(3-phenylpropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(4-methylphenyl)sulfonylethane-1,2-diol is Cc1ccc(S(=O)(=O)C(O)[C@@H](O)[C@H]2O[C@H](OCCCc3ccccc3)[C@H]3OC(C)(C)O[C@H]32)cc1.
What is the InChIKey of (1S)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-(3-phenylpropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(4-methylphenyl)sulfonylethane-1,2-diol?
The InChIKey is LLIGQWRMXXYHOB-YWDBJZARSA-N. The full InChI is InChI=1S/C25H32O8S/c1-16-11-13-18(14-12-16)34(28,29)23(27)19(26)20-21-22(33-25(2,3)32-21)24(31-20)30-15-7-10-17-8-5-4-6-9-17/h4-6,8-9,11-14,19-24,26-27H,7,10,15H2,1-3H3/t19-,20+,21-,22-,23?,24-/m0/s1.
What are the key properties of (1S)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-(3-phenylpropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(4-methylphenyl)sulfonylethane-1,2-diol?
(1S)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-(3-phenylpropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(4-methylphenyl)sulfonylethane-1,2-diol has a molecular weight of 492.59 g/mol, XLogP of 2.34, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-(3-phenylpropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(4-methylphenyl)sulfonylethane-1,2-diol is sourced from PubChem (CID 18655982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).