1-[(2R,3R,4R,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[3-[(4-methoxycyclohexylidene)methyl]-4-methylphenyl]oxan-3-yl]oxyethylideneoxidanium

C29H39O10+ — CID 143172091

About 1-[(2R,3R,4R,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[3-[(4-methoxycyclohexylidene)methyl]-4-methylphenyl]oxan-3-yl]oxyethylideneoxidanium

1-[(2R,3R,4R,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[3-[(4-methoxycyclohexylidene)methyl]-4-methylphenyl]oxan-3-yl]oxyethylideneoxidanium (PubChem CID 143172091) has the molecular formula C29H39O10+ and a molecular weight of 547.62 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[3-[(4-methoxycyclohexylidene)methyl]-4-methylphenyl]oxan-3-yl]oxyethylideneoxidanium.

Molecular Properties

• Compound Name: 1-[(2R,3R,4R,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[3-[(4-methoxycyclohexylidene)methyl]-4-methylphenyl]oxan-3-yl]oxyethylideneoxidanium
• PubChem CID: 143172091
• Molecular Formula: C29H39O10+
• Molecular Weight: 547.62 g/mol
• Exact Mass: 547.25
• IUPAC Name: 1-[(2R,3R,4R,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[3-[(4-methoxycyclohexylidene)methyl]-4-methylphenyl]oxan-3-yl]oxyethylideneoxidanium
• SMILES: [H]/[O+]=C(\C)O[C@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](c2ccc(C)c(C=C3CCC(OC)CC3)c2)O[C@@H]1COC(C)=O
• InChI: InChI=1S/C29H38O10/c1-16-7-10-22(14-23(16)13-21-8-11-24(34-6)12-9-21)26-28(37-19(4)32)29(38-20(5)33)27(36-18(3)31)25(39-26)15-35-17(2)30/h7,10,13-14,24-29H,8-9,11-12,15H2,1-6H3/p+1/b21-13-/t24?,25-,26+,27-,28+,29+/m1/s1
• InChIKey: BAUGPGJKSPRNHB-YJMJAIODSA-O
• XLogP: 3.74
• TPSA: 127.99 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.62
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[3-[(4-methoxycyclohexylidene)methyl]-4-methylphenyl]oxan-3-yl]oxyethylideneoxidanium?

The IUPAC name of 1-[(2R,3R,4R,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[3-[(4-methoxycyclohexylidene)methyl]-4-methylphenyl]oxan-3-yl]oxyethylideneoxidanium (CID 143172091) is 1-[(2R,3R,4R,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[3-[(4-methoxycyclohexylidene)methyl]-4-methylphenyl]oxan-3-yl]oxyethylideneoxidanium.

What is the SMILES notation for 1-[(2R,3R,4R,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[3-[(4-methoxycyclohexylidene)methyl]-4-methylphenyl]oxan-3-yl]oxyethylideneoxidanium?

The canonical SMILES for 1-[(2R,3R,4R,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[3-[(4-methoxycyclohexylidene)methyl]-4-methylphenyl]oxan-3-yl]oxyethylideneoxidanium is [H]/[O+]=C(\C)O[C@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](c2ccc(C)c(C=C3CCC(OC)CC3)c2)O[C@@H]1COC(C)=O.

What is the InChIKey of 1-[(2R,3R,4R,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[3-[(4-methoxycyclohexylidene)methyl]-4-methylphenyl]oxan-3-yl]oxyethylideneoxidanium?

The InChIKey is BAUGPGJKSPRNHB-YJMJAIODSA-O. The full InChI is InChI=1S/C29H38O10/c1-16-7-10-22(14-23(16)13-21-8-11-24(34-6)12-9-21)26-28(37-19(4)32)29(38-20(5)33)27(36-18(3)31)25(39-26)15-35-17(2)30/h7,10,13-14,24-29H,8-9,11-12,15H2,1-6H3/p+1/b21-13-/t24?,25-,26+,27-,28+,29+/m1/s1.

What are the key properties of 1-[(2R,3R,4R,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[3-[(4-methoxycyclohexylidene)methyl]-4-methylphenyl]oxan-3-yl]oxyethylideneoxidanium?

1-[(2R,3R,4R,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[3-[(4-methoxycyclohexylidene)methyl]-4-methylphenyl]oxan-3-yl]oxyethylideneoxidanium has a molecular weight of 547.62 g/mol, XLogP of 3.74, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,4R,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[3-[(4-methoxycyclohexylidene)methyl]-4-methylphenyl]oxan-3-yl]oxyethylideneoxidanium is sourced from PubChem (CID 143172091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).