[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2S)-2,8-dimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]oxan-2-yl]methyl acetate

C41H64O11 — CID 101108771

About [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2S)-2,8-dimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2S)-2,8-dimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]oxan-2-yl]methyl acetate (PubChem CID 101108771) has the molecular formula C41H64O11 and a molecular weight of 732.95 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2S)-2,8-dimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2S)-2,8-dimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]oxan-2-yl]methyl acetate
• PubChem CID: 101108771
• Molecular Formula: C41H64O11
• Molecular Weight: 732.95 g/mol
• Exact Mass: 732.44
• IUPAC Name: [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2S)-2,8-dimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2cc(C)c3c(c2)CC[C@](C)(CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)O3)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C41H64O11/c1-25(2)14-11-15-26(3)16-12-17-27(4)18-13-20-41(10)21-19-33-23-34(22-28(5)36(33)52-41)50-40-39(49-32(9)45)38(48-31(8)44)37(47-30(7)43)35(51-40)24-46-29(6)42/h22-23,25-27,35,37-40H,11-21,24H2,1-10H3/t26-,27-,35+,37+,38-,39+,40+,41-/m0/s1
• InChIKey: UZKWGSHEZRQNIF-BFEABLTOSA-N
• XLogP: 7.98
• TPSA: 132.89 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	732.95
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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,6S)-3,4,5-triacetyloxy-6-[[(2S)-2,8-dimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2S)-2,8-dimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]oxan-2-yl]methyl acetate (CID 101108771) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2S)-2,8-dimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2S)-2,8-dimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2S)-2,8-dimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Oc2cc(C)c3c(c2)CC[C@](C)(CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)O3)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2S)-2,8-dimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]oxan-2-yl]methyl acetate?

The InChIKey is UZKWGSHEZRQNIF-BFEABLTOSA-N. The full InChI is InChI=1S/C41H64O11/c1-25(2)14-11-15-26(3)16-12-17-27(4)18-13-20-41(10)21-19-33-23-34(22-28(5)36(33)52-41)50-40-39(49-32(9)45)38(48-31(8)44)37(47-30(7)43)35(51-40)24-46-29(6)42/h22-23,25-27,35,37-40H,11-21,24H2,1-10H3/t26-,27-,35+,37+,38-,39+,40+,41-/m0/s1.

What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2S)-2,8-dimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]oxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2S)-2,8-dimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]oxan-2-yl]methyl acetate has a molecular weight of 732.95 g/mol, XLogP of 7.98, 19 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2S)-2,8-dimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 101108771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).