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

C22H32O9 — CID 42640471

IUPAC[(1S,6S,7R,7aS)-4-(acetyloxymethyl)-7-hydroxy-7-(hydroxymethyl)-1-(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-methylbutanoate
SMILESCC(=O)OCC1=CO[C@@H](OC(=O)CC(C)C)[C@H]2C1=C[C@H](OC(=O)CC(C)C)[C@]2(O)CO
InChIInChI=1S/C22H32O9/c1-12(2)6-18(25)30-17-8-16-15(9-28-14(5)24)10-29-21(20(16)22(17,27)11-23)31-19(26)7-13(3)4/h8,10,12-13,17,20-21,23,27H,6-7,9,11H2,1-5H3/t17-,20+,21-,22+/m0/s1
InChIKeyBKKCPVJHKOCEPK-KVJIRVJXSA-N
MW440.49 g/mol
LogP1.62
Rot. Bonds9

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

[(1S,6S,7R,7aS)-4-(acetyloxymethyl)-7-hydroxy-7-(hydroxymethyl)-1-(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-methylbutanoate (PubChem CID 42640471) has the molecular formula C22H32O9 and a molecular weight of 440.49 g/mol. Its IUPAC name is [(1S,6S,7R,7aS)-4-(acetyloxymethyl)-7-hydroxy-7-(hydroxymethyl)-1-(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[(1S,6S,7R,7aS)-4-(acetyloxymethyl)-7-hydroxy-7-(hydroxymethyl)-1-(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-methylbutanoate
PubChem CID42640471
Molecular FormulaC22H32O9
Molecular Weight440.49 g/mol
Exact Mass440.20
IUPAC Name[(1S,6S,7R,7aS)-4-(acetyloxymethyl)-7-hydroxy-7-(hydroxymethyl)-1-(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-methylbutanoate
SMILESCC(=O)OCC1=CO[C@@H](OC(=O)CC(C)C)[C@H]2C1=C[C@H](OC(=O)CC(C)C)[C@]2(O)CO
InChIInChI=1S/C22H32O9/c1-12(2)6-18(25)30-17-8-16-15(9-28-14(5)24)10-29-21(20(16)22(17,27)11-23)31-19(26)7-13(3)4/h8,10,12-13,17,20-21,23,27H,6-7,9,11H2,1-5H3/t17-,20+,21-,22+/m0/s1
InChIKeyBKKCPVJHKOCEPK-KVJIRVJXSA-N
XLogP1.62
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1S,6S,7R,7aS)-4-(acetyloxymethyl)-7-hydroxy-7-(hydroxymethyl)-1-(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,6S,7R,7aS)-4-(acetyloxymethyl)-7-hydroxy-7-(hydroxymethyl)-1-(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-methylbutanoate?
The IUPAC name of [(1S,6S,7R,7aS)-4-(acetyloxymethyl)-7-hydroxy-7-(hydroxymethyl)-1-(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-methylbutanoate (CID 42640471) is [(1S,6S,7R,7aS)-4-(acetyloxymethyl)-7-hydroxy-7-(hydroxymethyl)-1-(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-methylbutanoate.
What is the SMILES notation for [(1S,6S,7R,7aS)-4-(acetyloxymethyl)-7-hydroxy-7-(hydroxymethyl)-1-(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-methylbutanoate?
The canonical SMILES for [(1S,6S,7R,7aS)-4-(acetyloxymethyl)-7-hydroxy-7-(hydroxymethyl)-1-(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-methylbutanoate is CC(=O)OCC1=CO[C@@H](OC(=O)CC(C)C)[C@H]2C1=C[C@H](OC(=O)CC(C)C)[C@]2(O)CO.
What is the InChIKey of [(1S,6S,7R,7aS)-4-(acetyloxymethyl)-7-hydroxy-7-(hydroxymethyl)-1-(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-methylbutanoate?
The InChIKey is BKKCPVJHKOCEPK-KVJIRVJXSA-N. The full InChI is InChI=1S/C22H32O9/c1-12(2)6-18(25)30-17-8-16-15(9-28-14(5)24)10-29-21(20(16)22(17,27)11-23)31-19(26)7-13(3)4/h8,10,12-13,17,20-21,23,27H,6-7,9,11H2,1-5H3/t17-,20+,21-,22+/m0/s1.
What are the key properties of [(1S,6S,7R,7aS)-4-(acetyloxymethyl)-7-hydroxy-7-(hydroxymethyl)-1-(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-methylbutanoate?
[(1S,6S,7R,7aS)-4-(acetyloxymethyl)-7-hydroxy-7-(hydroxymethyl)-1-(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-methylbutanoate has a molecular weight of 440.49 g/mol, XLogP of 1.62, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6S,7R,7aS)-4-(acetyloxymethyl)-7-hydroxy-7-(hydroxymethyl)-1-(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-methylbutanoate is sourced from PubChem (CID 42640471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).