[(1S,4aS,7aS)-4,7-bis(hydroxymethyl)-7a-methyl-4a,5-dihydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate

C16H24O5 — CID 44576038

IUPAC[(1S,4aS,7aS)-4,7-bis(hydroxymethyl)-7a-methyl-4a,5-dihydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate
SMILESCC(C)CC(=O)O[C@@H]1OC=C(CO)[C@@H]2CC=C(CO)[C@@]12C
InChIInChI=1S/C16H24O5/c1-10(2)6-14(19)21-15-16(3)12(8-18)4-5-13(16)11(7-17)9-20-15/h4,9-10,13,15,17-18H,5-8H2,1-3H3/t13-,15-,16+/m0/s1
InChIKeyWIGSASLHMYPLHW-CWRNSKLLSA-N
MW296.36 g/mol
LogP1.75
Rot. Bonds5

About [(1S,4aS,7aS)-4,7-bis(hydroxymethyl)-7a-methyl-4a,5-dihydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate

[(1S,4aS,7aS)-4,7-bis(hydroxymethyl)-7a-methyl-4a,5-dihydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate (PubChem CID 44576038) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is [(1S,4aS,7aS)-4,7-bis(hydroxymethyl)-7a-methyl-4a,5-dihydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[(1S,4aS,7aS)-4,7-bis(hydroxymethyl)-7a-methyl-4a,5-dihydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate
PubChem CID44576038
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Name[(1S,4aS,7aS)-4,7-bis(hydroxymethyl)-7a-methyl-4a,5-dihydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate
SMILESCC(C)CC(=O)O[C@@H]1OC=C(CO)[C@@H]2CC=C(CO)[C@@]12C
InChIInChI=1S/C16H24O5/c1-10(2)6-14(19)21-15-16(3)12(8-18)4-5-13(16)11(7-17)9-20-15/h4,9-10,13,15,17-18H,5-8H2,1-3H3/t13-,15-,16+/m0/s1
InChIKeyWIGSASLHMYPLHW-CWRNSKLLSA-N
XLogP1.75
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,4aS,7aS)-4,7-bis(hydroxymethyl)-7a-methyl-4a,5-dihydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate?
The IUPAC name of [(1S,4aS,7aS)-4,7-bis(hydroxymethyl)-7a-methyl-4a,5-dihydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate (CID 44576038) is [(1S,4aS,7aS)-4,7-bis(hydroxymethyl)-7a-methyl-4a,5-dihydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate.
What is the SMILES notation for [(1S,4aS,7aS)-4,7-bis(hydroxymethyl)-7a-methyl-4a,5-dihydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate?
The canonical SMILES for [(1S,4aS,7aS)-4,7-bis(hydroxymethyl)-7a-methyl-4a,5-dihydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate is CC(C)CC(=O)O[C@@H]1OC=C(CO)[C@@H]2CC=C(CO)[C@@]12C.
What is the InChIKey of [(1S,4aS,7aS)-4,7-bis(hydroxymethyl)-7a-methyl-4a,5-dihydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate?
The InChIKey is WIGSASLHMYPLHW-CWRNSKLLSA-N. The full InChI is InChI=1S/C16H24O5/c1-10(2)6-14(19)21-15-16(3)12(8-18)4-5-13(16)11(7-17)9-20-15/h4,9-10,13,15,17-18H,5-8H2,1-3H3/t13-,15-,16+/m0/s1.
What are the key properties of [(1S,4aS,7aS)-4,7-bis(hydroxymethyl)-7a-methyl-4a,5-dihydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate?
[(1S,4aS,7aS)-4,7-bis(hydroxymethyl)-7a-methyl-4a,5-dihydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate has a molecular weight of 296.36 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4aS,7aS)-4,7-bis(hydroxymethyl)-7a-methyl-4a,5-dihydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate is sourced from PubChem (CID 44576038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).