methyl (Z)-5-[(2R,4aR,5R,6S,7aS)-6-hydroxy-5'-oxospiro[4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-2,2'-oxolane]-5-yl]pent-3-enoate

C17H24O6 — CID 164674652

IUPACmethyl (Z)-5-[(2R,4aR,5R,6S,7aS)-6-hydroxy-5'-oxospiro[4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-2,2'-oxolane]-5-yl]pent-3-enoate
SMILESCOC(=O)C/C=C\C[C@@H]1[C@H]2CC[C@@]3(CCC(=O)O3)O[C@H]2C[C@@H]1O
InChIInChI=1S/C17H24O6/c1-21-15(19)5-3-2-4-11-12-6-8-17(9-7-16(20)23-17)22-14(12)10-13(11)18/h2-3,11-14,18H,4-10H2,1H3/b3-2-/t11-,12-,13+,14+,17-/m1/s1
InChIKeyUIMZBTGXAKGHRO-DGMLSPTASA-N
MW324.37 g/mol
LogP1.71
Rot. Bonds4

About methyl (Z)-5-[(2R,4aR,5R,6S,7aS)-6-hydroxy-5'-oxospiro[4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-2,2'-oxolane]-5-yl]pent-3-enoate

methyl (Z)-5-[(2R,4aR,5R,6S,7aS)-6-hydroxy-5'-oxospiro[4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-2,2'-oxolane]-5-yl]pent-3-enoate (PubChem CID 164674652) has the molecular formula C17H24O6 and a molecular weight of 324.37 g/mol. Its IUPAC name is methyl (Z)-5-[(2R,4aR,5R,6S,7aS)-6-hydroxy-5'-oxospiro[4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-2,2'-oxolane]-5-yl]pent-3-enoate.

Molecular Properties

Compound Namemethyl (Z)-5-[(2R,4aR,5R,6S,7aS)-6-hydroxy-5'-oxospiro[4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-2,2'-oxolane]-5-yl]pent-3-enoate
PubChem CID164674652
Molecular FormulaC17H24O6
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Namemethyl (Z)-5-[(2R,4aR,5R,6S,7aS)-6-hydroxy-5'-oxospiro[4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-2,2'-oxolane]-5-yl]pent-3-enoate
SMILESCOC(=O)C/C=C\C[C@@H]1[C@H]2CC[C@@]3(CCC(=O)O3)O[C@H]2C[C@@H]1O
InChIInChI=1S/C17H24O6/c1-21-15(19)5-3-2-4-11-12-6-8-17(9-7-16(20)23-17)22-14(12)10-13(11)18/h2-3,11-14,18H,4-10H2,1H3/b3-2-/t11-,12-,13+,14+,17-/m1/s1
InChIKeyUIMZBTGXAKGHRO-DGMLSPTASA-N
XLogP1.71
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (Z)-5-[(2R,4aR,5R,6S,7aS)-6-hydroxy-5'-oxospiro[4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-2,2'-oxolane]-5-yl]pent-3-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-5-[(2R,4aR,5R,6S,7aS)-6-hydroxy-5'-oxospiro[4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-2,2'-oxolane]-5-yl]pent-3-enoate?
The IUPAC name of methyl (Z)-5-[(2R,4aR,5R,6S,7aS)-6-hydroxy-5'-oxospiro[4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-2,2'-oxolane]-5-yl]pent-3-enoate (CID 164674652) is methyl (Z)-5-[(2R,4aR,5R,6S,7aS)-6-hydroxy-5'-oxospiro[4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-2,2'-oxolane]-5-yl]pent-3-enoate.
What is the SMILES notation for methyl (Z)-5-[(2R,4aR,5R,6S,7aS)-6-hydroxy-5'-oxospiro[4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-2,2'-oxolane]-5-yl]pent-3-enoate?
The canonical SMILES for methyl (Z)-5-[(2R,4aR,5R,6S,7aS)-6-hydroxy-5'-oxospiro[4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-2,2'-oxolane]-5-yl]pent-3-enoate is COC(=O)C/C=C\C[C@@H]1[C@H]2CC[C@@]3(CCC(=O)O3)O[C@H]2C[C@@H]1O.
What is the InChIKey of methyl (Z)-5-[(2R,4aR,5R,6S,7aS)-6-hydroxy-5'-oxospiro[4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-2,2'-oxolane]-5-yl]pent-3-enoate?
The InChIKey is UIMZBTGXAKGHRO-DGMLSPTASA-N. The full InChI is InChI=1S/C17H24O6/c1-21-15(19)5-3-2-4-11-12-6-8-17(9-7-16(20)23-17)22-14(12)10-13(11)18/h2-3,11-14,18H,4-10H2,1H3/b3-2-/t11-,12-,13+,14+,17-/m1/s1.
What are the key properties of methyl (Z)-5-[(2R,4aR,5R,6S,7aS)-6-hydroxy-5'-oxospiro[4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-2,2'-oxolane]-5-yl]pent-3-enoate?
methyl (Z)-5-[(2R,4aR,5R,6S,7aS)-6-hydroxy-5'-oxospiro[4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-2,2'-oxolane]-5-yl]pent-3-enoate has a molecular weight of 324.37 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-5-[(2R,4aR,5R,6S,7aS)-6-hydroxy-5'-oxospiro[4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-2,2'-oxolane]-5-yl]pent-3-enoate is sourced from PubChem (CID 164674652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).