[(2R,3R,4R,5R,6S)-2,3,4,5,6-pentaacetyloxy-8-(acetyloxymethyl)-9-deuterionon-8-enyl] acetate

C24H34O14 — CID 138115737

IUPAC[(2R,3R,4R,5R,6S)-2,3,4,5,6-pentaacetyloxy-8-(acetyloxymethyl)-9-deuterionon-8-enyl] acetate
SMILES[2H]/C=C(\COC(C)=O)C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C24H34O14/c1-12(10-32-13(2)25)9-20(34-15(4)27)22(36-17(6)29)24(38-19(8)31)23(37-18(7)30)21(35-16(5)28)11-33-14(3)26/h20-24H,1,9-11H2,2-8H3/t20-,21+,22+,23+,24+/m0/s1/i1D/b12-1-
InChIKeyLGOMQFCGSQKGKQ-QSNVPKCDSA-N
MW547.53 g/mol
LogP0.72
Rot. Bonds15

About [(2R,3R,4R,5R,6S)-2,3,4,5,6-pentaacetyloxy-8-(acetyloxymethyl)-9-deuterionon-8-enyl] acetate

[(2R,3R,4R,5R,6S)-2,3,4,5,6-pentaacetyloxy-8-(acetyloxymethyl)-9-deuterionon-8-enyl] acetate (PubChem CID 138115737) has the molecular formula C24H34O14 and a molecular weight of 547.53 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6S)-2,3,4,5,6-pentaacetyloxy-8-(acetyloxymethyl)-9-deuterionon-8-enyl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6S)-2,3,4,5,6-pentaacetyloxy-8-(acetyloxymethyl)-9-deuterionon-8-enyl] acetate
PubChem CID138115737
Molecular FormulaC24H34O14
Molecular Weight547.53 g/mol
Exact Mass547.20
IUPAC Name[(2R,3R,4R,5R,6S)-2,3,4,5,6-pentaacetyloxy-8-(acetyloxymethyl)-9-deuterionon-8-enyl] acetate
SMILES[2H]/C=C(\COC(C)=O)C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C24H34O14/c1-12(10-32-13(2)25)9-20(34-15(4)27)22(36-17(6)29)24(38-19(8)31)23(37-18(7)30)21(35-16(5)28)11-33-14(3)26/h20-24H,1,9-11H2,2-8H3/t20-,21+,22+,23+,24+/m0/s1/i1D/b12-1-
InChIKeyLGOMQFCGSQKGKQ-QSNVPKCDSA-N
XLogP0.72
TPSA184.10 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.53
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6S)-2,3,4,5,6-pentaacetyloxy-8-(acetyloxymethyl)-9-deuterionon-8-enyl] acetate?
The IUPAC name of [(2R,3R,4R,5R,6S)-2,3,4,5,6-pentaacetyloxy-8-(acetyloxymethyl)-9-deuterionon-8-enyl] acetate (CID 138115737) is [(2R,3R,4R,5R,6S)-2,3,4,5,6-pentaacetyloxy-8-(acetyloxymethyl)-9-deuterionon-8-enyl] acetate.
What is the SMILES notation for [(2R,3R,4R,5R,6S)-2,3,4,5,6-pentaacetyloxy-8-(acetyloxymethyl)-9-deuterionon-8-enyl] acetate?
The canonical SMILES for [(2R,3R,4R,5R,6S)-2,3,4,5,6-pentaacetyloxy-8-(acetyloxymethyl)-9-deuterionon-8-enyl] acetate is [2H]/C=C(\COC(C)=O)C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R,6S)-2,3,4,5,6-pentaacetyloxy-8-(acetyloxymethyl)-9-deuterionon-8-enyl] acetate?
The InChIKey is LGOMQFCGSQKGKQ-QSNVPKCDSA-N. The full InChI is InChI=1S/C24H34O14/c1-12(10-32-13(2)25)9-20(34-15(4)27)22(36-17(6)29)24(38-19(8)31)23(37-18(7)30)21(35-16(5)28)11-33-14(3)26/h20-24H,1,9-11H2,2-8H3/t20-,21+,22+,23+,24+/m0/s1/i1D/b12-1-.
What are the key properties of [(2R,3R,4R,5R,6S)-2,3,4,5,6-pentaacetyloxy-8-(acetyloxymethyl)-9-deuterionon-8-enyl] acetate?
[(2R,3R,4R,5R,6S)-2,3,4,5,6-pentaacetyloxy-8-(acetyloxymethyl)-9-deuterionon-8-enyl] acetate has a molecular weight of 547.53 g/mol, XLogP of 0.72, 15 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6S)-2,3,4,5,6-pentaacetyloxy-8-(acetyloxymethyl)-9-deuterionon-8-enyl] acetate is sourced from PubChem (CID 138115737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).