[(1S,6S,7R,7aS)-4-(acetyloxymethyl)-7-hydroxy-7-(3-methylbutanoyloxymethyl)-1-(3-methylbut-2-enoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-methylpentanoate

C28H40O10 — CID 24763334

IUPAC[(1S,6S,7R,7aS)-4-(acetyloxymethyl)-7-hydroxy-7-(3-methylbutanoyloxymethyl)-1-(3-methylbut-2-enoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-methylpentanoate
SMILESCCC(C)CC(=O)O[C@H]1C=C2C(COC(C)=O)=CO[C@@H](OC(=O)C=C(C)C)[C@@H]2[C@@]1(O)COC(=O)CC(C)C
InChIInChI=1S/C28H40O10/c1-8-18(6)11-25(32)37-22-12-21-20(13-34-19(7)29)14-35-27(38-24(31)10-17(4)5)26(21)28(22,33)15-36-23(30)9-16(2)3/h10,12,14,16,18,22,26-27,33H,8-9,11,13,15H2,1-7H3/t18?,22-,26+,27-,28+/m0/s1
InChIKeyYDYHOAALGZGNKR-KTIJEDIRSA-N
MW536.62 g/mol
LogP3.52
Rot. Bonds12

About [(1S,6S,7R,7aS)-4-(acetyloxymethyl)-7-hydroxy-7-(3-methylbutanoyloxymethyl)-1-(3-methylbut-2-enoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-methylpentanoate

[(1S,6S,7R,7aS)-4-(acetyloxymethyl)-7-hydroxy-7-(3-methylbutanoyloxymethyl)-1-(3-methylbut-2-enoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-methylpentanoate (PubChem CID 24763334) has the molecular formula C28H40O10 and a molecular weight of 536.62 g/mol. Its IUPAC name is [(1S,6S,7R,7aS)-4-(acetyloxymethyl)-7-hydroxy-7-(3-methylbutanoyloxymethyl)-1-(3-methylbut-2-enoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-methylpentanoate.

Molecular Properties

Compound Name[(1S,6S,7R,7aS)-4-(acetyloxymethyl)-7-hydroxy-7-(3-methylbutanoyloxymethyl)-1-(3-methylbut-2-enoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-methylpentanoate
PubChem CID24763334
Molecular FormulaC28H40O10
Molecular Weight536.62 g/mol
Exact Mass536.26
IUPAC Name[(1S,6S,7R,7aS)-4-(acetyloxymethyl)-7-hydroxy-7-(3-methylbutanoyloxymethyl)-1-(3-methylbut-2-enoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-methylpentanoate
SMILESCCC(C)CC(=O)O[C@H]1C=C2C(COC(C)=O)=CO[C@@H](OC(=O)C=C(C)C)[C@@H]2[C@@]1(O)COC(=O)CC(C)C
InChIInChI=1S/C28H40O10/c1-8-18(6)11-25(32)37-22-12-21-20(13-34-19(7)29)14-35-27(38-24(31)10-17(4)5)26(21)28(22,33)15-36-23(30)9-16(2)3/h10,12,14,16,18,22,26-27,33H,8-9,11,13,15H2,1-7H3/t18?,22-,26+,27-,28+/m0/s1
InChIKeyYDYHOAALGZGNKR-KTIJEDIRSA-N
XLogP3.52
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.62
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,6S,7R,7aS)-4-(acetyloxymethyl)-7-hydroxy-7-(3-methylbutanoyloxymethyl)-1-(3-methylbut-2-enoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,6S,7R,7aS)-4-(acetyloxymethyl)-7-hydroxy-7-(3-methylbutanoyloxymethyl)-1-(3-methylbut-2-enoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-methylpentanoate?
The IUPAC name of [(1S,6S,7R,7aS)-4-(acetyloxymethyl)-7-hydroxy-7-(3-methylbutanoyloxymethyl)-1-(3-methylbut-2-enoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-methylpentanoate (CID 24763334) is [(1S,6S,7R,7aS)-4-(acetyloxymethyl)-7-hydroxy-7-(3-methylbutanoyloxymethyl)-1-(3-methylbut-2-enoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-methylpentanoate.
What is the SMILES notation for [(1S,6S,7R,7aS)-4-(acetyloxymethyl)-7-hydroxy-7-(3-methylbutanoyloxymethyl)-1-(3-methylbut-2-enoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-methylpentanoate?
The canonical SMILES for [(1S,6S,7R,7aS)-4-(acetyloxymethyl)-7-hydroxy-7-(3-methylbutanoyloxymethyl)-1-(3-methylbut-2-enoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-methylpentanoate is CCC(C)CC(=O)O[C@H]1C=C2C(COC(C)=O)=CO[C@@H](OC(=O)C=C(C)C)[C@@H]2[C@@]1(O)COC(=O)CC(C)C.
What is the InChIKey of [(1S,6S,7R,7aS)-4-(acetyloxymethyl)-7-hydroxy-7-(3-methylbutanoyloxymethyl)-1-(3-methylbut-2-enoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-methylpentanoate?
The InChIKey is YDYHOAALGZGNKR-KTIJEDIRSA-N. The full InChI is InChI=1S/C28H40O10/c1-8-18(6)11-25(32)37-22-12-21-20(13-34-19(7)29)14-35-27(38-24(31)10-17(4)5)26(21)28(22,33)15-36-23(30)9-16(2)3/h10,12,14,16,18,22,26-27,33H,8-9,11,13,15H2,1-7H3/t18?,22-,26+,27-,28+/m0/s1.
What are the key properties of [(1S,6S,7R,7aS)-4-(acetyloxymethyl)-7-hydroxy-7-(3-methylbutanoyloxymethyl)-1-(3-methylbut-2-enoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-methylpentanoate?
[(1S,6S,7R,7aS)-4-(acetyloxymethyl)-7-hydroxy-7-(3-methylbutanoyloxymethyl)-1-(3-methylbut-2-enoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-methylpentanoate has a molecular weight of 536.62 g/mol, XLogP of 3.52, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6S,7R,7aS)-4-(acetyloxymethyl)-7-hydroxy-7-(3-methylbutanoyloxymethyl)-1-(3-methylbut-2-enoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-methylpentanoate is sourced from PubChem (CID 24763334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).