[(1S,6S,7S,7aS)-7-(chloromethyl)-7-hydroxy-1,6-bis(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-hydroxy-3-methylbutanoate

C25H37ClO9 — CID 71545439

IUPAC[(1S,6S,7S,7aS)-7-(chloromethyl)-7-hydroxy-1,6-bis(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-hydroxy-3-methylbutanoate
SMILESCC(C)CC(=O)O[C@@H]1OC=C(COC(=O)CC(C)(C)O)C2=C[C@H](OC(=O)CC(C)C)[C@](O)(CCl)[C@H]21
InChIInChI=1S/C25H37ClO9/c1-14(2)7-19(27)34-18-9-17-16(11-32-21(29)10-24(5,6)30)12-33-23(22(17)25(18,31)13-26)35-20(28)8-15(3)4/h9,12,14-15,18,22-23,30-31H,7-8,10-11,13H2,1-6H3/t18-,22+,23-,25+/m0/s1
InChIKeyNFBWANZVSXPELH-IYSVFYNNSA-N
MW517.02 g/mol
LogP3.00
Rot. Bonds11

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

[(1S,6S,7S,7aS)-7-(chloromethyl)-7-hydroxy-1,6-bis(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-hydroxy-3-methylbutanoate (PubChem CID 71545439) has the molecular formula C25H37ClO9 and a molecular weight of 517.02 g/mol. Its IUPAC name is [(1S,6S,7S,7aS)-7-(chloromethyl)-7-hydroxy-1,6-bis(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-hydroxy-3-methylbutanoate.

Molecular Properties

Compound Name[(1S,6S,7S,7aS)-7-(chloromethyl)-7-hydroxy-1,6-bis(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-hydroxy-3-methylbutanoate
PubChem CID71545439
Molecular FormulaC25H37ClO9
Molecular Weight517.02 g/mol
Exact Mass516.21
IUPAC Name[(1S,6S,7S,7aS)-7-(chloromethyl)-7-hydroxy-1,6-bis(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-hydroxy-3-methylbutanoate
SMILESCC(C)CC(=O)O[C@@H]1OC=C(COC(=O)CC(C)(C)O)C2=C[C@H](OC(=O)CC(C)C)[C@](O)(CCl)[C@H]21
InChIInChI=1S/C25H37ClO9/c1-14(2)7-19(27)34-18-9-17-16(11-32-21(29)10-24(5,6)30)12-33-23(22(17)25(18,31)13-26)35-20(28)8-15(3)4/h9,12,14-15,18,22-23,30-31H,7-8,10-11,13H2,1-6H3/t18-,22+,23-,25+/m0/s1
InChIKeyNFBWANZVSXPELH-IYSVFYNNSA-N
XLogP3.00
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.02
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,6S,7S,7aS)-7-(chloromethyl)-7-hydroxy-1,6-bis(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-hydroxy-3-methylbutanoate?
The IUPAC name of [(1S,6S,7S,7aS)-7-(chloromethyl)-7-hydroxy-1,6-bis(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-hydroxy-3-methylbutanoate (CID 71545439) is [(1S,6S,7S,7aS)-7-(chloromethyl)-7-hydroxy-1,6-bis(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-hydroxy-3-methylbutanoate.
What is the SMILES notation for [(1S,6S,7S,7aS)-7-(chloromethyl)-7-hydroxy-1,6-bis(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-hydroxy-3-methylbutanoate?
The canonical SMILES for [(1S,6S,7S,7aS)-7-(chloromethyl)-7-hydroxy-1,6-bis(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-hydroxy-3-methylbutanoate is CC(C)CC(=O)O[C@@H]1OC=C(COC(=O)CC(C)(C)O)C2=C[C@H](OC(=O)CC(C)C)[C@](O)(CCl)[C@H]21.
What is the InChIKey of [(1S,6S,7S,7aS)-7-(chloromethyl)-7-hydroxy-1,6-bis(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-hydroxy-3-methylbutanoate?
The InChIKey is NFBWANZVSXPELH-IYSVFYNNSA-N. The full InChI is InChI=1S/C25H37ClO9/c1-14(2)7-19(27)34-18-9-17-16(11-32-21(29)10-24(5,6)30)12-33-23(22(17)25(18,31)13-26)35-20(28)8-15(3)4/h9,12,14-15,18,22-23,30-31H,7-8,10-11,13H2,1-6H3/t18-,22+,23-,25+/m0/s1.
What are the key properties of [(1S,6S,7S,7aS)-7-(chloromethyl)-7-hydroxy-1,6-bis(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-hydroxy-3-methylbutanoate?
[(1S,6S,7S,7aS)-7-(chloromethyl)-7-hydroxy-1,6-bis(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-hydroxy-3-methylbutanoate has a molecular weight of 517.02 g/mol, XLogP of 3.00, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6S,7S,7aS)-7-(chloromethyl)-7-hydroxy-1,6-bis(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-hydroxy-3-methylbutanoate is sourced from PubChem (CID 71545439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).