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

C24H34O10 — CID 163078635

IUPAC[(1R,6S,7S,7aR)-4,7-bis(acetyloxymethyl)-7-hydroxy-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)COC(C)=O
InChIInChI=1S/C24H34O10/c1-13(2)7-20(27)33-19-9-18-17(10-30-15(5)25)11-31-23(34-21(28)8-14(3)4)22(18)24(19,29)12-32-16(6)26/h9,11,13-14,19,22-23,29H,7-8,10,12H2,1-6H3/t19-,22-,23+,24-/m0/s1
InChIKeyUPWQTFMGRAGKCN-LSUHJGNXSA-N
MW482.53 g/mol
LogP2.19
Rot. Bonds10

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

[(1R,6S,7S,7aR)-4,7-bis(acetyloxymethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-methylbutanoate (PubChem CID 163078635) has the molecular formula C24H34O10 and a molecular weight of 482.53 g/mol. Its IUPAC name is [(1R,6S,7S,7aR)-4,7-bis(acetyloxymethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[(1R,6S,7S,7aR)-4,7-bis(acetyloxymethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-methylbutanoate
PubChem CID163078635
Molecular FormulaC24H34O10
Molecular Weight482.53 g/mol
Exact Mass482.22
IUPAC Name[(1R,6S,7S,7aR)-4,7-bis(acetyloxymethyl)-7-hydroxy-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)COC(C)=O
InChIInChI=1S/C24H34O10/c1-13(2)7-20(27)33-19-9-18-17(10-30-15(5)25)11-31-23(34-21(28)8-14(3)4)22(18)24(19,29)12-32-16(6)26/h9,11,13-14,19,22-23,29H,7-8,10,12H2,1-6H3/t19-,22-,23+,24-/m0/s1
InChIKeyUPWQTFMGRAGKCN-LSUHJGNXSA-N
XLogP2.19
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1R,6S,7S,7aR)-4,7-bis(acetyloxymethyl)-7-hydroxy-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 [(1R,6S,7S,7aR)-4,7-bis(acetyloxymethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-methylbutanoate?
The IUPAC name of [(1R,6S,7S,7aR)-4,7-bis(acetyloxymethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-methylbutanoate (CID 163078635) is [(1R,6S,7S,7aR)-4,7-bis(acetyloxymethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-methylbutanoate.
What is the SMILES notation for [(1R,6S,7S,7aR)-4,7-bis(acetyloxymethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-methylbutanoate?
The canonical SMILES for [(1R,6S,7S,7aR)-4,7-bis(acetyloxymethyl)-7-hydroxy-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)COC(C)=O.
What is the InChIKey of [(1R,6S,7S,7aR)-4,7-bis(acetyloxymethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-methylbutanoate?
The InChIKey is UPWQTFMGRAGKCN-LSUHJGNXSA-N. The full InChI is InChI=1S/C24H34O10/c1-13(2)7-20(27)33-19-9-18-17(10-30-15(5)25)11-31-23(34-21(28)8-14(3)4)22(18)24(19,29)12-32-16(6)26/h9,11,13-14,19,22-23,29H,7-8,10,12H2,1-6H3/t19-,22-,23+,24-/m0/s1.
What are the key properties of [(1R,6S,7S,7aR)-4,7-bis(acetyloxymethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-methylbutanoate?
[(1R,6S,7S,7aR)-4,7-bis(acetyloxymethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-methylbutanoate has a molecular weight of 482.53 g/mol, XLogP of 2.19, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6S,7S,7aR)-4,7-bis(acetyloxymethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-methylbutanoate is sourced from PubChem (CID 163078635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).