(4S,5R,6S)-4-[[(3aS,4S,5S,6aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]methyl]-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-olate;sulfur trioxide

C29H41O12S- — CID 90837265

About (4S,5R,6S)-4-[[(3aS,4S,5S,6aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]methyl]-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-olate;sulfur trioxide

(4S,5R,6S)-4-[[(3aS,4S,5S,6aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]methyl]-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-olate;sulfur trioxide (PubChem CID 90837265) has the molecular formula C29H41O12S- and a molecular weight of 613.70 g/mol. Its IUPAC name is (4S,5R,6S)-4-[[(3aS,4S,5S,6aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]methyl]-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-olate;sulfur trioxide.

Molecular Properties

• Compound Name: (4S,5R,6S)-4-[[(3aS,4S,5S,6aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]methyl]-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-olate;sulfur trioxide
• PubChem CID: 90837265
• Molecular Formula: C29H41O12S-
• Molecular Weight: 613.70 g/mol
• Exact Mass: 613.23
• IUPAC Name: (4S,5R,6S)-4-[[(3aS,4S,5S,6aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]methyl]-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-olate;sulfur trioxide
• SMILES: CC1(C)OC[C@H]([C@H]2OC(c3ccccc3)O[C@@H](C[C@H]3C[C@H]4OC(C)(C)O[C@H]4[C@@H]3[C@H]3COC(C)(C)O3)[C@H]2[O-])O1.O=S(=O)=O
• InChI: InChI=1S/C29H41O9.O3S/c1-27(2)31-14-20(36-27)22-17(13-19-24(22)38-29(5,6)35-19)12-18-23(30)25(21-15-32-28(3,4)37-21)34-26(33-18)16-10-8-7-9-11-16;1-4(2)3/h7-11,17-26H,12-15H2,1-6H3;/q-1;/t17-,18-,19+,20+,21+,22-,23+,24+,25+,26?;/m0./s1
• InChIKey: VNYZEBGOZQYPBG-XFSHQPOUSA-N
• XLogP: 2.04
• TPSA: 148.11 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.70
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-4-[[(3aS,4S,5S,6aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]methyl]-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-olate;sulfur trioxide?

The IUPAC name of (4S,5R,6S)-4-[[(3aS,4S,5S,6aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]methyl]-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-olate;sulfur trioxide (CID 90837265) is (4S,5R,6S)-4-[[(3aS,4S,5S,6aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]methyl]-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-olate;sulfur trioxide.

What is the SMILES notation for (4S,5R,6S)-4-[[(3aS,4S,5S,6aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]methyl]-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-olate;sulfur trioxide?

The canonical SMILES for (4S,5R,6S)-4-[[(3aS,4S,5S,6aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]methyl]-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-olate;sulfur trioxide is CC1(C)OC[C@H]([C@H]2OC(c3ccccc3)O[C@@H](C[C@H]3C[C@H]4OC(C)(C)O[C@H]4[C@@H]3[C@H]3COC(C)(C)O3)[C@H]2[O-])O1.O=S(=O)=O.

What is the InChIKey of (4S,5R,6S)-4-[[(3aS,4S,5S,6aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]methyl]-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-olate;sulfur trioxide?

The InChIKey is VNYZEBGOZQYPBG-XFSHQPOUSA-N. The full InChI is InChI=1S/C29H41O9.O3S/c1-27(2)31-14-20(36-27)22-17(13-19-24(22)38-29(5,6)35-19)12-18-23(30)25(21-15-32-28(3,4)37-21)34-26(33-18)16-10-8-7-9-11-16;1-4(2)3/h7-11,17-26H,12-15H2,1-6H3;/q-1;/t17-,18-,19+,20+,21+,22-,23+,24+,25+,26?;/m0./s1.

What are the key properties of (4S,5R,6S)-4-[[(3aS,4S,5S,6aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]methyl]-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-olate;sulfur trioxide?

(4S,5R,6S)-4-[[(3aS,4S,5S,6aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]methyl]-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-olate;sulfur trioxide has a molecular weight of 613.70 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R,6S)-4-[[(3aS,4S,5S,6aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]methyl]-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-olate;sulfur trioxide is sourced from PubChem (CID 90837265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).