[(1S,4aS,6S,7R,7aS)-6-acetyloxy-7-(acetyloxymethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate

C24H36O10 — CID 12821895

IUPAC[(1S,4aS,6S,7R,7aS)-6-acetyloxy-7-(acetyloxymethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate
SMILESCC(=O)OC[C@]1(O)[C@H]2[C@H](OC(=O)CC(C)C)OC=C(COC(=O)CC(C)C)[C@H]2C[C@@H]1OC(C)=O
InChIInChI=1S/C24H36O10/c1-13(2)7-20(27)30-10-17-11-31-23(34-21(28)8-14(3)4)22-18(17)9-19(33-16(6)26)24(22,29)12-32-15(5)25/h11,13-14,18-19,22-23,29H,7-10,12H2,1-6H3/t18-,19+,22-,23+,24-/m1/s1
InChIKeyZQPPJHUOJWNFMW-GLUARIRHSA-N
MW484.54 g/mol
LogP2.27
Rot. Bonds10

About [(1S,4aS,6S,7R,7aS)-6-acetyloxy-7-(acetyloxymethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate

[(1S,4aS,6S,7R,7aS)-6-acetyloxy-7-(acetyloxymethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate (PubChem CID 12821895) has the molecular formula C24H36O10 and a molecular weight of 484.54 g/mol. Its IUPAC name is [(1S,4aS,6S,7R,7aS)-6-acetyloxy-7-(acetyloxymethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate.

Molecular Properties

Compound Name[(1S,4aS,6S,7R,7aS)-6-acetyloxy-7-(acetyloxymethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate
PubChem CID12821895
Molecular FormulaC24H36O10
Molecular Weight484.54 g/mol
Exact Mass484.23
IUPAC Name[(1S,4aS,6S,7R,7aS)-6-acetyloxy-7-(acetyloxymethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate
SMILESCC(=O)OC[C@]1(O)[C@H]2[C@H](OC(=O)CC(C)C)OC=C(COC(=O)CC(C)C)[C@H]2C[C@@H]1OC(C)=O
InChIInChI=1S/C24H36O10/c1-13(2)7-20(27)30-10-17-11-31-23(34-21(28)8-14(3)4)22-18(17)9-19(33-16(6)26)24(22,29)12-32-15(5)25/h11,13-14,18-19,22-23,29H,7-10,12H2,1-6H3/t18-,19+,22-,23+,24-/m1/s1
InChIKeyZQPPJHUOJWNFMW-GLUARIRHSA-N
XLogP2.27
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.54
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,4aS,6S,7R,7aS)-6-acetyloxy-7-(acetyloxymethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate?
The IUPAC name of [(1S,4aS,6S,7R,7aS)-6-acetyloxy-7-(acetyloxymethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate (CID 12821895) is [(1S,4aS,6S,7R,7aS)-6-acetyloxy-7-(acetyloxymethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate.
What is the SMILES notation for [(1S,4aS,6S,7R,7aS)-6-acetyloxy-7-(acetyloxymethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate?
The canonical SMILES for [(1S,4aS,6S,7R,7aS)-6-acetyloxy-7-(acetyloxymethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate is CC(=O)OC[C@]1(O)[C@H]2[C@H](OC(=O)CC(C)C)OC=C(COC(=O)CC(C)C)[C@H]2C[C@@H]1OC(C)=O.
What is the InChIKey of [(1S,4aS,6S,7R,7aS)-6-acetyloxy-7-(acetyloxymethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate?
The InChIKey is ZQPPJHUOJWNFMW-GLUARIRHSA-N. The full InChI is InChI=1S/C24H36O10/c1-13(2)7-20(27)30-10-17-11-31-23(34-21(28)8-14(3)4)22-18(17)9-19(33-16(6)26)24(22,29)12-32-15(5)25/h11,13-14,18-19,22-23,29H,7-10,12H2,1-6H3/t18-,19+,22-,23+,24-/m1/s1.
What are the key properties of [(1S,4aS,6S,7R,7aS)-6-acetyloxy-7-(acetyloxymethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate?
[(1S,4aS,6S,7R,7aS)-6-acetyloxy-7-(acetyloxymethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate has a molecular weight of 484.54 g/mol, XLogP of 2.27, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4aS,6S,7R,7aS)-6-acetyloxy-7-(acetyloxymethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate is sourced from PubChem (CID 12821895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).