[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R)-4-[(2R,4S)-4-acetyloxy-2-hydroxy-2,6,6-trimethylcyclohexylidene]but-3-en-2-yl]oxyoxan-2-yl]methyl acetate

C29H42O13 — CID 162945599

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R)-4-[(2R,4S)-4-acetyloxy-2-hydroxy-2,6,6-trimethylcyclohexylidene]but-3-en-2-yl]oxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R)-4-[(2R,4S)-4-acetyloxy-2-hydroxy-2,6,6-trimethylcyclohexylidene]but-3-en-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 162945599) has the molecular formula C29H42O13 and a molecular weight of 598.64 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R)-4-[(2R,4S)-4-acetyloxy-2-hydroxy-2,6,6-trimethylcyclohexylidene]but-3-en-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R)-4-[(2R,4S)-4-acetyloxy-2-hydroxy-2,6,6-trimethylcyclohexylidene]but-3-en-2-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 162945599
• Molecular Formula: C29H42O13
• Molecular Weight: 598.64 g/mol
• Exact Mass: 598.26
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R)-4-[(2R,4S)-4-acetyloxy-2-hydroxy-2,6,6-trimethylcyclohexylidene]but-3-en-2-yl]oxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](O[C@H](C)C=C=C2C(C)(C)C[C@H](OC(C)=O)C[C@@]2(C)O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C29H42O13/c1-15(10-11-23-28(7,8)12-21(38-17(3)31)13-29(23,9)35)37-27-26(41-20(6)34)25(40-19(5)33)24(39-18(4)32)22(42-27)14-36-16(2)30/h10,15,21-22,24-27,35H,12-14H2,1-9H3/t11?,15-,21+,22-,24-,25+,26-,27-,29-/m1/s1
• InChIKey: DXYHLCCAMUBPHD-ZVIPFSBKSA-N
• XLogP: 2.06
• TPSA: 170.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.64
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R)-4-[(2R,4S)-4-acetyloxy-2-hydroxy-2,6,6-trimethylcyclohexylidene]but-3-en-2-yl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R)-4-[(2R,4S)-4-acetyloxy-2-hydroxy-2,6,6-trimethylcyclohexylidene]but-3-en-2-yl]oxyoxan-2-yl]methyl acetate (CID 162945599) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R)-4-[(2R,4S)-4-acetyloxy-2-hydroxy-2,6,6-trimethylcyclohexylidene]but-3-en-2-yl]oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R)-4-[(2R,4S)-4-acetyloxy-2-hydroxy-2,6,6-trimethylcyclohexylidene]but-3-en-2-yl]oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R)-4-[(2R,4S)-4-acetyloxy-2-hydroxy-2,6,6-trimethylcyclohexylidene]but-3-en-2-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](O[C@H](C)C=C=C2C(C)(C)C[C@H](OC(C)=O)C[C@@]2(C)O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R)-4-[(2R,4S)-4-acetyloxy-2-hydroxy-2,6,6-trimethylcyclohexylidene]but-3-en-2-yl]oxyoxan-2-yl]methyl acetate?

The InChIKey is DXYHLCCAMUBPHD-ZVIPFSBKSA-N. The full InChI is InChI=1S/C29H42O13/c1-15(10-11-23-28(7,8)12-21(38-17(3)31)13-29(23,9)35)37-27-26(41-20(6)34)25(40-19(5)33)24(39-18(4)32)22(42-27)14-36-16(2)30/h10,15,21-22,24-27,35H,12-14H2,1-9H3/t11?,15-,21+,22-,24-,25+,26-,27-,29-/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R)-4-[(2R,4S)-4-acetyloxy-2-hydroxy-2,6,6-trimethylcyclohexylidene]but-3-en-2-yl]oxyoxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R)-4-[(2R,4S)-4-acetyloxy-2-hydroxy-2,6,6-trimethylcyclohexylidene]but-3-en-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 598.64 g/mol, XLogP of 2.06, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R)-4-[(2R,4S)-4-acetyloxy-2-hydroxy-2,6,6-trimethylcyclohexylidene]but-3-en-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 162945599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).