[(2R,3S,4R,5R)-5-acetamido-3,4-bis(phenylmethoxy)-6-prop-2-enoxyoxan-2-yl]methyl octanoate

C33H45NO7 — CID 11444469

IUPAC[(2R,3S,4R,5R)-5-acetamido-3,4-bis(phenylmethoxy)-6-prop-2-enoxyoxan-2-yl]methyl octanoate
SMILESC=CCOC1O[C@H](COC(=O)CCCCCCC)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1NC(C)=O
InChIInChI=1S/C33H45NO7/c1-4-6-7-8-15-20-29(36)38-24-28-31(39-22-26-16-11-9-12-17-26)32(40-23-27-18-13-10-14-19-27)30(34-25(3)35)33(41-28)37-21-5-2/h5,9-14,16-19,28,30-33H,2,4,6-8,15,20-24H2,1,3H3,(H,34,35)/t28-,30-,31-,32-,33?/m1/s1
InChIKeyXKPMWTILEZIXIP-DCIOQESFSA-N
MW567.72 g/mol
LogP5.49
Rot. Bonds18

About [(2R,3S,4R,5R)-5-acetamido-3,4-bis(phenylmethoxy)-6-prop-2-enoxyoxan-2-yl]methyl octanoate

[(2R,3S,4R,5R)-5-acetamido-3,4-bis(phenylmethoxy)-6-prop-2-enoxyoxan-2-yl]methyl octanoate (PubChem CID 11444469) has the molecular formula C33H45NO7 and a molecular weight of 567.72 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-acetamido-3,4-bis(phenylmethoxy)-6-prop-2-enoxyoxan-2-yl]methyl octanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-acetamido-3,4-bis(phenylmethoxy)-6-prop-2-enoxyoxan-2-yl]methyl octanoate
PubChem CID11444469
Molecular FormulaC33H45NO7
Molecular Weight567.72 g/mol
Exact Mass567.32
IUPAC Name[(2R,3S,4R,5R)-5-acetamido-3,4-bis(phenylmethoxy)-6-prop-2-enoxyoxan-2-yl]methyl octanoate
SMILESC=CCOC1O[C@H](COC(=O)CCCCCCC)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1NC(C)=O
InChIInChI=1S/C33H45NO7/c1-4-6-7-8-15-20-29(36)38-24-28-31(39-22-26-16-11-9-12-17-26)32(40-23-27-18-13-10-14-19-27)30(34-25(3)35)33(41-28)37-21-5-2/h5,9-14,16-19,28,30-33H,2,4,6-8,15,20-24H2,1,3H3,(H,34,35)/t28-,30-,31-,32-,33?/m1/s1
InChIKeyXKPMWTILEZIXIP-DCIOQESFSA-N
XLogP5.49
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.72
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-acetamido-3,4-bis(phenylmethoxy)-6-prop-2-enoxyoxan-2-yl]methyl octanoate?
The IUPAC name of [(2R,3S,4R,5R)-5-acetamido-3,4-bis(phenylmethoxy)-6-prop-2-enoxyoxan-2-yl]methyl octanoate (CID 11444469) is [(2R,3S,4R,5R)-5-acetamido-3,4-bis(phenylmethoxy)-6-prop-2-enoxyoxan-2-yl]methyl octanoate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-acetamido-3,4-bis(phenylmethoxy)-6-prop-2-enoxyoxan-2-yl]methyl octanoate?
The canonical SMILES for [(2R,3S,4R,5R)-5-acetamido-3,4-bis(phenylmethoxy)-6-prop-2-enoxyoxan-2-yl]methyl octanoate is C=CCOC1O[C@H](COC(=O)CCCCCCC)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1NC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R)-5-acetamido-3,4-bis(phenylmethoxy)-6-prop-2-enoxyoxan-2-yl]methyl octanoate?
The InChIKey is XKPMWTILEZIXIP-DCIOQESFSA-N. The full InChI is InChI=1S/C33H45NO7/c1-4-6-7-8-15-20-29(36)38-24-28-31(39-22-26-16-11-9-12-17-26)32(40-23-27-18-13-10-14-19-27)30(34-25(3)35)33(41-28)37-21-5-2/h5,9-14,16-19,28,30-33H,2,4,6-8,15,20-24H2,1,3H3,(H,34,35)/t28-,30-,31-,32-,33?/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-acetamido-3,4-bis(phenylmethoxy)-6-prop-2-enoxyoxan-2-yl]methyl octanoate?
[(2R,3S,4R,5R)-5-acetamido-3,4-bis(phenylmethoxy)-6-prop-2-enoxyoxan-2-yl]methyl octanoate has a molecular weight of 567.72 g/mol, XLogP of 5.49, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-acetamido-3,4-bis(phenylmethoxy)-6-prop-2-enoxyoxan-2-yl]methyl octanoate is sourced from PubChem (CID 11444469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).