(1S,4aS,7aS)-7-(acetyloxymethyl)-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid

C26H32O15 — CID 14330805

IUPAC(1S,4aS,7aS)-7-(acetyloxymethyl)-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
SMILESCC(=O)OCC1=CC[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H]12
InChIInChI=1S/C26H32O15/c1-11(27)34-8-16-6-7-17-18(24(32)33)9-36-25(20(16)17)41-26-23(39-15(5)31)22(38-14(4)30)21(37-13(3)29)19(40-26)10-35-12(2)28/h6,9,17,19-23,25-26H,7-8,10H2,1-5H3,(H,32,33)/t17-,19-,20-,21-,22+,23-,25+,26+/m1/s1
InChIKeyYZMBIDOHHHULAB-STFQFMMHSA-N
MW584.53 g/mol
LogP0.54
Rot. Bonds10

About (1S,4aS,7aS)-7-(acetyloxymethyl)-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid

(1S,4aS,7aS)-7-(acetyloxymethyl)-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid (PubChem CID 14330805) has the molecular formula C26H32O15 and a molecular weight of 584.53 g/mol. Its IUPAC name is (1S,4aS,7aS)-7-(acetyloxymethyl)-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid.

Molecular Properties

Compound Name(1S,4aS,7aS)-7-(acetyloxymethyl)-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
PubChem CID14330805
Molecular FormulaC26H32O15
Molecular Weight584.53 g/mol
Exact Mass584.17
IUPAC Name(1S,4aS,7aS)-7-(acetyloxymethyl)-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
SMILESCC(=O)OCC1=CC[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H]12
InChIInChI=1S/C26H32O15/c1-11(27)34-8-16-6-7-17-18(24(32)33)9-36-25(20(16)17)41-26-23(39-15(5)31)22(38-14(4)30)21(37-13(3)29)19(40-26)10-35-12(2)28/h6,9,17,19-23,25-26H,7-8,10H2,1-5H3,(H,32,33)/t17-,19-,20-,21-,22+,23-,25+,26+/m1/s1
InChIKeyYZMBIDOHHHULAB-STFQFMMHSA-N
XLogP0.54
TPSA196.49 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.53
LogP ≤ 50.54
H-Bond Donors ≤ 51
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 (1S,4aS,7aS)-7-(acetyloxymethyl)-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid?
The IUPAC name of (1S,4aS,7aS)-7-(acetyloxymethyl)-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid (CID 14330805) is (1S,4aS,7aS)-7-(acetyloxymethyl)-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid.
What is the SMILES notation for (1S,4aS,7aS)-7-(acetyloxymethyl)-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid?
The canonical SMILES for (1S,4aS,7aS)-7-(acetyloxymethyl)-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid is CC(=O)OCC1=CC[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H]12.
What is the InChIKey of (1S,4aS,7aS)-7-(acetyloxymethyl)-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid?
The InChIKey is YZMBIDOHHHULAB-STFQFMMHSA-N. The full InChI is InChI=1S/C26H32O15/c1-11(27)34-8-16-6-7-17-18(24(32)33)9-36-25(20(16)17)41-26-23(39-15(5)31)22(38-14(4)30)21(37-13(3)29)19(40-26)10-35-12(2)28/h6,9,17,19-23,25-26H,7-8,10H2,1-5H3,(H,32,33)/t17-,19-,20-,21-,22+,23-,25+,26+/m1/s1.
What are the key properties of (1S,4aS,7aS)-7-(acetyloxymethyl)-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid?
(1S,4aS,7aS)-7-(acetyloxymethyl)-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid has a molecular weight of 584.53 g/mol, XLogP of 0.54, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS,7aS)-7-(acetyloxymethyl)-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid is sourced from PubChem (CID 14330805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).