2-[(2S,3R,4S,5S)-2,3,5-triacetyloxy-6-(oct-7-ynylcarbamoyl)oxan-4-yl]acetic acid

C22H31NO10 — CID 138733267

IUPAC2-[(2S,3R,4S,5S)-2,3,5-triacetyloxy-6-(oct-7-ynylcarbamoyl)oxan-4-yl]acetic acid
SMILESC#CCCCCCCNC(=O)C1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](CC(=O)O)[C@@H]1OC(C)=O
InChIInChI=1S/C22H31NO10/c1-5-6-7-8-9-10-11-23-21(29)20-18(30-13(2)24)16(12-17(27)28)19(31-14(3)25)22(33-20)32-15(4)26/h1,16,18-20,22H,6-12H2,2-4H3,(H,23,29)(H,27,28)/t16-,18-,19+,20?,22+/m0/s1
InChIKeyVKUDIGIZPZHXHM-BCAQEHJJSA-N
MW469.49 g/mol
LogP0.93
Rot. Bonds12

About 2-[(2S,3R,4S,5S)-2,3,5-triacetyloxy-6-(oct-7-ynylcarbamoyl)oxan-4-yl]acetic acid

2-[(2S,3R,4S,5S)-2,3,5-triacetyloxy-6-(oct-7-ynylcarbamoyl)oxan-4-yl]acetic acid (PubChem CID 138733267) has the molecular formula C22H31NO10 and a molecular weight of 469.49 g/mol. Its IUPAC name is 2-[(2S,3R,4S,5S)-2,3,5-triacetyloxy-6-(oct-7-ynylcarbamoyl)oxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,3R,4S,5S)-2,3,5-triacetyloxy-6-(oct-7-ynylcarbamoyl)oxan-4-yl]acetic acid
PubChem CID138733267
Molecular FormulaC22H31NO10
Molecular Weight469.49 g/mol
Exact Mass469.19
IUPAC Name2-[(2S,3R,4S,5S)-2,3,5-triacetyloxy-6-(oct-7-ynylcarbamoyl)oxan-4-yl]acetic acid
SMILESC#CCCCCCCNC(=O)C1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](CC(=O)O)[C@@H]1OC(C)=O
InChIInChI=1S/C22H31NO10/c1-5-6-7-8-9-10-11-23-21(29)20-18(30-13(2)24)16(12-17(27)28)19(31-14(3)25)22(33-20)32-15(4)26/h1,16,18-20,22H,6-12H2,2-4H3,(H,23,29)(H,27,28)/t16-,18-,19+,20?,22+/m0/s1
InChIKeyVKUDIGIZPZHXHM-BCAQEHJJSA-N
XLogP0.93
TPSA154.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4S,5S)-2,3,5-triacetyloxy-6-(oct-7-ynylcarbamoyl)oxan-4-yl]acetic acid?
The IUPAC name of 2-[(2S,3R,4S,5S)-2,3,5-triacetyloxy-6-(oct-7-ynylcarbamoyl)oxan-4-yl]acetic acid (CID 138733267) is 2-[(2S,3R,4S,5S)-2,3,5-triacetyloxy-6-(oct-7-ynylcarbamoyl)oxan-4-yl]acetic acid.
What is the SMILES notation for 2-[(2S,3R,4S,5S)-2,3,5-triacetyloxy-6-(oct-7-ynylcarbamoyl)oxan-4-yl]acetic acid?
The canonical SMILES for 2-[(2S,3R,4S,5S)-2,3,5-triacetyloxy-6-(oct-7-ynylcarbamoyl)oxan-4-yl]acetic acid is C#CCCCCCCNC(=O)C1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](CC(=O)O)[C@@H]1OC(C)=O.
What is the InChIKey of 2-[(2S,3R,4S,5S)-2,3,5-triacetyloxy-6-(oct-7-ynylcarbamoyl)oxan-4-yl]acetic acid?
The InChIKey is VKUDIGIZPZHXHM-BCAQEHJJSA-N. The full InChI is InChI=1S/C22H31NO10/c1-5-6-7-8-9-10-11-23-21(29)20-18(30-13(2)24)16(12-17(27)28)19(31-14(3)25)22(33-20)32-15(4)26/h1,16,18-20,22H,6-12H2,2-4H3,(H,23,29)(H,27,28)/t16-,18-,19+,20?,22+/m0/s1.
What are the key properties of 2-[(2S,3R,4S,5S)-2,3,5-triacetyloxy-6-(oct-7-ynylcarbamoyl)oxan-4-yl]acetic acid?
2-[(2S,3R,4S,5S)-2,3,5-triacetyloxy-6-(oct-7-ynylcarbamoyl)oxan-4-yl]acetic acid has a molecular weight of 469.49 g/mol, XLogP of 0.93, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4S,5S)-2,3,5-triacetyloxy-6-(oct-7-ynylcarbamoyl)oxan-4-yl]acetic acid is sourced from PubChem (CID 138733267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).