[(3S,6S)-3,4-diacetyloxy-6-[(2R,4S,5S)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-5-methyloxan-2-yl]methyl acetate

C36H48O11 — CID 70905883

About [(3S,6S)-3,4-diacetyloxy-6-[(2R,4S,5S)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-5-methyloxan-2-yl]methyl acetate

[(3S,6S)-3,4-diacetyloxy-6-[(2R,4S,5S)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-5-methyloxan-2-yl]methyl acetate (PubChem CID 70905883) has the molecular formula C36H48O11 and a molecular weight of 656.77 g/mol. Its IUPAC name is [(3S,6S)-3,4-diacetyloxy-6-[(2R,4S,5S)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-5-methyloxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3S,6S)-3,4-diacetyloxy-6-[(2R,4S,5S)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-5-methyloxan-2-yl]methyl acetate
• PubChem CID: 70905883
• Molecular Formula: C36H48O11
• Molecular Weight: 656.77 g/mol
• Exact Mass: 656.32
• IUPAC Name: [(3S,6S)-3,4-diacetyloxy-6-[(2R,4S,5S)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-5-methyloxan-2-yl]methyl acetate
• SMILES: CCC1O[C@](C)(O[C@@H]2OC(COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)C2C)C(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1C
• InChI: InChI=1S/C36H48O11/c1-8-29-22(2)32(41-19-27-15-11-9-12-16-27)34(42-20-28-17-13-10-14-18-28)36(7,46-29)47-35-23(3)31(43-25(5)38)33(44-26(6)39)30(45-35)21-40-24(4)37/h9-18,22-23,29-35H,8,19-21H2,1-7H3/t22-,23?,29?,30?,31?,32-,33+,34?,35-,36+/m0/s1
• InChIKey: UAFWQVRLDOBVAY-YUZBJUJCSA-N
• XLogP: 5.12
• TPSA: 125.05 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	656.77
LogP ≤ 5	5.12
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 [(3S,6S)-3,4-diacetyloxy-6-[(2R,4S,5S)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-5-methyloxan-2-yl]methyl acetate?

The IUPAC name of [(3S,6S)-3,4-diacetyloxy-6-[(2R,4S,5S)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-5-methyloxan-2-yl]methyl acetate (CID 70905883) is [(3S,6S)-3,4-diacetyloxy-6-[(2R,4S,5S)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-5-methyloxan-2-yl]methyl acetate.

What is the SMILES notation for [(3S,6S)-3,4-diacetyloxy-6-[(2R,4S,5S)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-5-methyloxan-2-yl]methyl acetate?

The canonical SMILES for [(3S,6S)-3,4-diacetyloxy-6-[(2R,4S,5S)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-5-methyloxan-2-yl]methyl acetate is CCC1O[C@](C)(O[C@@H]2OC(COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)C2C)C(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1C.

What is the InChIKey of [(3S,6S)-3,4-diacetyloxy-6-[(2R,4S,5S)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-5-methyloxan-2-yl]methyl acetate?

The InChIKey is UAFWQVRLDOBVAY-YUZBJUJCSA-N. The full InChI is InChI=1S/C36H48O11/c1-8-29-22(2)32(41-19-27-15-11-9-12-16-27)34(42-20-28-17-13-10-14-18-28)36(7,46-29)47-35-23(3)31(43-25(5)38)33(44-26(6)39)30(45-35)21-40-24(4)37/h9-18,22-23,29-35H,8,19-21H2,1-7H3/t22-,23?,29?,30?,31?,32-,33+,34?,35-,36+/m0/s1.

What are the key properties of [(3S,6S)-3,4-diacetyloxy-6-[(2R,4S,5S)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-5-methyloxan-2-yl]methyl acetate?

[(3S,6S)-3,4-diacetyloxy-6-[(2R,4S,5S)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-5-methyloxan-2-yl]methyl acetate has a molecular weight of 656.77 g/mol, XLogP of 5.12, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,6S)-3,4-diacetyloxy-6-[(2R,4S,5S)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-5-methyloxan-2-yl]methyl acetate is sourced from PubChem (CID 70905883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).