(1S)-1-[(3aR,5R,6S,6aR)-6-heptoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-heptylsulfanylethanol

C23H44O5S — CID 58753419

IUPAC(1S)-1-[(3aR,5R,6S,6aR)-6-heptoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-heptylsulfanylethanol
SMILESCCCCCCCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H](O)CSCCCCCCC
InChIInChI=1S/C23H44O5S/c1-5-7-9-11-13-15-25-20-19(26-22-21(20)27-23(3,4)28-22)18(24)17-29-16-14-12-10-8-6-2/h18-22,24H,5-17H2,1-4H3/t18-,19-,20+,21-,22-/m1/s1
InChIKeyXSQDUCMVTLGHML-QMCAAQAGSA-N
MW432.67 g/mol
LogP5.28
Rot. Bonds16

About (1S)-1-[(3aR,5R,6S,6aR)-6-heptoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-heptylsulfanylethanol

(1S)-1-[(3aR,5R,6S,6aR)-6-heptoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-heptylsulfanylethanol (PubChem CID 58753419) has the molecular formula C23H44O5S and a molecular weight of 432.67 g/mol. Its IUPAC name is (1S)-1-[(3aR,5R,6S,6aR)-6-heptoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-heptylsulfanylethanol.

Molecular Properties

Compound Name(1S)-1-[(3aR,5R,6S,6aR)-6-heptoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-heptylsulfanylethanol
PubChem CID58753419
Molecular FormulaC23H44O5S
Molecular Weight432.67 g/mol
Exact Mass432.29
IUPAC Name(1S)-1-[(3aR,5R,6S,6aR)-6-heptoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-heptylsulfanylethanol
SMILESCCCCCCCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H](O)CSCCCCCCC
InChIInChI=1S/C23H44O5S/c1-5-7-9-11-13-15-25-20-19(26-22-21(20)27-23(3,4)28-22)18(24)17-29-16-14-12-10-8-6-2/h18-22,24H,5-17H2,1-4H3/t18-,19-,20+,21-,22-/m1/s1
InChIKeyXSQDUCMVTLGHML-QMCAAQAGSA-N
XLogP5.28
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.67
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S)-1-[(3aR,5R,6S,6aR)-6-heptoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-heptylsulfanylethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(3aR,5R,6S,6aR)-6-heptoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-heptylsulfanylethanol?
The IUPAC name of (1S)-1-[(3aR,5R,6S,6aR)-6-heptoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-heptylsulfanylethanol (CID 58753419) is (1S)-1-[(3aR,5R,6S,6aR)-6-heptoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-heptylsulfanylethanol.
What is the SMILES notation for (1S)-1-[(3aR,5R,6S,6aR)-6-heptoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-heptylsulfanylethanol?
The canonical SMILES for (1S)-1-[(3aR,5R,6S,6aR)-6-heptoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-heptylsulfanylethanol is CCCCCCCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H](O)CSCCCCCCC.
What is the InChIKey of (1S)-1-[(3aR,5R,6S,6aR)-6-heptoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-heptylsulfanylethanol?
The InChIKey is XSQDUCMVTLGHML-QMCAAQAGSA-N. The full InChI is InChI=1S/C23H44O5S/c1-5-7-9-11-13-15-25-20-19(26-22-21(20)27-23(3,4)28-22)18(24)17-29-16-14-12-10-8-6-2/h18-22,24H,5-17H2,1-4H3/t18-,19-,20+,21-,22-/m1/s1.
What are the key properties of (1S)-1-[(3aR,5R,6S,6aR)-6-heptoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-heptylsulfanylethanol?
(1S)-1-[(3aR,5R,6S,6aR)-6-heptoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-heptylsulfanylethanol has a molecular weight of 432.67 g/mol, XLogP of 5.28, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(3aR,5R,6S,6aR)-6-heptoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-heptylsulfanylethanol is sourced from PubChem (CID 58753419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).