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

C27H44O8S — CID 18655983

IUPAC(1S)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-undecoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(4-methylphenyl)sulfonylethane-1,2-diol
SMILESCCCCCCCCCCCO[C@H]1O[C@H]([C@H](O)C(O)S(=O)(=O)c2ccc(C)cc2)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C27H44O8S/c1-5-6-7-8-9-10-11-12-13-18-32-26-24-23(34-27(3,4)35-24)22(33-26)21(28)25(29)36(30,31)20-16-14-19(2)15-17-20/h14-17,21-26,28-29H,5-13,18H2,1-4H3/t21-,22+,23-,24-,25?,26-/m0/s1
InChIKeyVFWDZYVDRCLZPL-VHBSYLMHSA-N
MW528.71 g/mol
LogP4.24
Rot. Bonds15

About (1S)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-undecoxy-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-undecoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(4-methylphenyl)sulfonylethane-1,2-diol (PubChem CID 18655983) has the molecular formula C27H44O8S and a molecular weight of 528.71 g/mol. Its IUPAC name is (1S)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-undecoxy-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-undecoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(4-methylphenyl)sulfonylethane-1,2-diol
PubChem CID18655983
Molecular FormulaC27H44O8S
Molecular Weight528.71 g/mol
Exact Mass528.28
IUPAC Name(1S)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-undecoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(4-methylphenyl)sulfonylethane-1,2-diol
SMILESCCCCCCCCCCCO[C@H]1O[C@H]([C@H](O)C(O)S(=O)(=O)c2ccc(C)cc2)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C27H44O8S/c1-5-6-7-8-9-10-11-12-13-18-32-26-24-23(34-27(3,4)35-24)22(33-26)21(28)25(29)36(30,31)20-16-14-19(2)15-17-20/h14-17,21-26,28-29H,5-13,18H2,1-4H3/t21-,22+,23-,24-,25?,26-/m0/s1
InChIKeyVFWDZYVDRCLZPL-VHBSYLMHSA-N
XLogP4.24
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.71
LogP ≤ 54.24
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-undecoxy-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-undecoxy-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-undecoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(4-methylphenyl)sulfonylethane-1,2-diol (CID 18655983) is (1S)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-undecoxy-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-undecoxy-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-undecoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(4-methylphenyl)sulfonylethane-1,2-diol is CCCCCCCCCCCO[C@H]1O[C@H]([C@H](O)C(O)S(=O)(=O)c2ccc(C)cc2)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of (1S)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-undecoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(4-methylphenyl)sulfonylethane-1,2-diol?
The InChIKey is VFWDZYVDRCLZPL-VHBSYLMHSA-N. The full InChI is InChI=1S/C27H44O8S/c1-5-6-7-8-9-10-11-12-13-18-32-26-24-23(34-27(3,4)35-24)22(33-26)21(28)25(29)36(30,31)20-16-14-19(2)15-17-20/h14-17,21-26,28-29H,5-13,18H2,1-4H3/t21-,22+,23-,24-,25?,26-/m0/s1.
What are the key properties of (1S)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-undecoxy-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-undecoxy-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 528.71 g/mol, XLogP of 4.24, 15 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-undecoxy-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 18655983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).