1-[(3aS,4S,6S,6aR)-2,2-dimethyl-4-(3-nonoxypropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]ethane-1,2-dione

C28H44O9S — CID 56628744

About 1-[(3aS,4S,6S,6aR)-2,2-dimethyl-4-(3-nonoxypropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]ethane-1,2-dione

1-[(3aS,4S,6S,6aR)-2,2-dimethyl-4-(3-nonoxypropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]ethane-1,2-dione (PubChem CID 56628744) has the molecular formula C28H44O9S and a molecular weight of 556.72 g/mol. Its IUPAC name is 1-[(3aS,4S,6S,6aR)-2,2-dimethyl-4-(3-nonoxypropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-[(3aS,4S,6S,6aR)-2,2-dimethyl-4-(3-nonoxypropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]ethane-1,2-dione
• PubChem CID: 56628744
• Molecular Formula: C28H44O9S
• Molecular Weight: 556.72 g/mol
• Exact Mass: 556.27
• IUPAC Name: 1-[(3aS,4S,6S,6aR)-2,2-dimethyl-4-(3-nonoxypropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]ethane-1,2-dione
• SMILES: CCCCCCCCCOCCCO[C@H]1O[C@H](C(=O)C(=O)S(O)(O)c2ccc(C)cc2)[C@@H]2OC(C)(C)O[C@H]12
• InChI: InChI=1S/C28H44O9S/c1-5-6-7-8-9-10-11-17-33-18-12-19-34-27-25-24(36-28(3,4)37-25)23(35-27)22(29)26(30)38(31,32)21-15-13-20(2)14-16-21/h13-16,23-25,27,31-32H,5-12,17-19H2,1-4H3/t23-,24+,25+,27+/m1/s1
• InChIKey: SNLJILWWYOTGAK-AQCTUAEDSA-N
• XLogP: 5.62
• TPSA: 120.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.72
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,4S,6S,6aR)-2,2-dimethyl-4-(3-nonoxypropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]ethane-1,2-dione?

The IUPAC name of 1-[(3aS,4S,6S,6aR)-2,2-dimethyl-4-(3-nonoxypropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]ethane-1,2-dione (CID 56628744) is 1-[(3aS,4S,6S,6aR)-2,2-dimethyl-4-(3-nonoxypropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]ethane-1,2-dione.

What is the SMILES notation for 1-[(3aS,4S,6S,6aR)-2,2-dimethyl-4-(3-nonoxypropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]ethane-1,2-dione?

The canonical SMILES for 1-[(3aS,4S,6S,6aR)-2,2-dimethyl-4-(3-nonoxypropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]ethane-1,2-dione is CCCCCCCCCOCCCO[C@H]1O[C@H](C(=O)C(=O)S(O)(O)c2ccc(C)cc2)[C@@H]2OC(C)(C)O[C@H]12.

What is the InChIKey of 1-[(3aS,4S,6S,6aR)-2,2-dimethyl-4-(3-nonoxypropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]ethane-1,2-dione?

The InChIKey is SNLJILWWYOTGAK-AQCTUAEDSA-N. The full InChI is InChI=1S/C28H44O9S/c1-5-6-7-8-9-10-11-17-33-18-12-19-34-27-25-24(36-28(3,4)37-25)23(35-27)22(29)26(30)38(31,32)21-15-13-20(2)14-16-21/h13-16,23-25,27,31-32H,5-12,17-19H2,1-4H3/t23-,24+,25+,27+/m1/s1.

What are the key properties of 1-[(3aS,4S,6S,6aR)-2,2-dimethyl-4-(3-nonoxypropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]ethane-1,2-dione?

1-[(3aS,4S,6S,6aR)-2,2-dimethyl-4-(3-nonoxypropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]ethane-1,2-dione has a molecular weight of 556.72 g/mol, XLogP of 5.62, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3aS,4S,6S,6aR)-2,2-dimethyl-4-(3-nonoxypropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]ethane-1,2-dione is sourced from PubChem (CID 56628744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).