(1R)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(2-dodecyl-1,3-dithian-2-yl)ethanol

C26H48O5S2 — CID 101014976

About (1R)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(2-dodecyl-1,3-dithian-2-yl)ethanol

(1R)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(2-dodecyl-1,3-dithian-2-yl)ethanol (PubChem CID 101014976) has the molecular formula C26H48O5S2 and a molecular weight of 504.80 g/mol. Its IUPAC name is (1R)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(2-dodecyl-1,3-dithian-2-yl)ethanol.

Molecular Properties

• Compound Name: (1R)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(2-dodecyl-1,3-dithian-2-yl)ethanol
• PubChem CID: 101014976
• Molecular Formula: C26H48O5S2
• Molecular Weight: 504.80 g/mol
• Exact Mass: 504.29
• IUPAC Name: (1R)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(2-dodecyl-1,3-dithian-2-yl)ethanol
• SMILES: CCCCCCCCCCCCC1(C[C@@H](O)[C@H]2O[C@H](OC)[C@H]3OC(C)(C)O[C@H]32)SCCCS1
• InChI: InChI=1S/C26H48O5S2/c1-5-6-7-8-9-10-11-12-13-14-16-26(32-17-15-18-33-26)19-20(27)21-22-23(24(28-4)29-21)31-25(2,3)30-22/h20-24,27H,5-19H2,1-4H3/t20-,21-,22+,23+,24+/m1/s1
• InChIKey: BOOHZSCVBBTUSC-DJCPXJLLSA-N
• XLogP: 6.51
• TPSA: 57.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.80
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(2-dodecyl-1,3-dithian-2-yl)ethanol?

The IUPAC name of (1R)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(2-dodecyl-1,3-dithian-2-yl)ethanol (CID 101014976) is (1R)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(2-dodecyl-1,3-dithian-2-yl)ethanol.

What is the SMILES notation for (1R)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(2-dodecyl-1,3-dithian-2-yl)ethanol?

The canonical SMILES for (1R)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(2-dodecyl-1,3-dithian-2-yl)ethanol is CCCCCCCCCCCCC1(C[C@@H](O)[C@H]2O[C@H](OC)[C@H]3OC(C)(C)O[C@H]32)SCCCS1.

What is the InChIKey of (1R)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(2-dodecyl-1,3-dithian-2-yl)ethanol?

The InChIKey is BOOHZSCVBBTUSC-DJCPXJLLSA-N. The full InChI is InChI=1S/C26H48O5S2/c1-5-6-7-8-9-10-11-12-13-14-16-26(32-17-15-18-33-26)19-20(27)21-22-23(24(28-4)29-21)31-25(2,3)30-22/h20-24,27H,5-19H2,1-4H3/t20-,21-,22+,23+,24+/m1/s1.

What are the key properties of (1R)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(2-dodecyl-1,3-dithian-2-yl)ethanol?

(1R)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(2-dodecyl-1,3-dithian-2-yl)ethanol has a molecular weight of 504.80 g/mol, XLogP of 6.51, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(2-dodecyl-1,3-dithian-2-yl)ethanol is sourced from PubChem (CID 101014976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).