ethyl 5-[(3aS,5R,6S,6aS)-6-[(5R)-5-methyl-3-oxodeca-1,8-dienyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoate

C31H46O5 — CID 57225718

IUPACethyl 5-[(3aS,5R,6S,6aS)-6-[(5R)-5-methyl-3-oxodeca-1,8-dienyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoate
SMILESCC=CCC[C@@H](C)CC(=O)C=C[C@H]1[C@H]2CC(C=CCCC(=O)OCC)=C[C@H]2C[C@H]1OC1CCCCO1
InChIInChI=1S/C31H46O5/c1-4-6-7-12-23(3)19-26(32)16-17-27-28-21-24(13-8-9-14-30(33)34-5-2)20-25(28)22-29(27)36-31-15-10-11-18-35-31/h4,6,8,13,16-17,20,23,25,27-29,31H,5,7,9-12,14-15,18-19,21-22H2,1-3H3/t23-,25+,27+,28+,29-,31?/m1/s1
InChIKeyANJGYMNLDGBJOP-MTRZFSGCSA-N
MW498.70 g/mol
LogP6.89
Rot. Bonds14

About ethyl 5-[(3aS,5R,6S,6aS)-6-[(5R)-5-methyl-3-oxodeca-1,8-dienyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoate

ethyl 5-[(3aS,5R,6S,6aS)-6-[(5R)-5-methyl-3-oxodeca-1,8-dienyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoate (PubChem CID 57225718) has the molecular formula C31H46O5 and a molecular weight of 498.70 g/mol. Its IUPAC name is ethyl 5-[(3aS,5R,6S,6aS)-6-[(5R)-5-methyl-3-oxodeca-1,8-dienyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoate.

Molecular Properties

Compound Nameethyl 5-[(3aS,5R,6S,6aS)-6-[(5R)-5-methyl-3-oxodeca-1,8-dienyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoate
PubChem CID57225718
Molecular FormulaC31H46O5
Molecular Weight498.70 g/mol
Exact Mass498.33
IUPAC Nameethyl 5-[(3aS,5R,6S,6aS)-6-[(5R)-5-methyl-3-oxodeca-1,8-dienyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoate
SMILESCC=CCC[C@@H](C)CC(=O)C=C[C@H]1[C@H]2CC(C=CCCC(=O)OCC)=C[C@H]2C[C@H]1OC1CCCCO1
InChIInChI=1S/C31H46O5/c1-4-6-7-12-23(3)19-26(32)16-17-27-28-21-24(13-8-9-14-30(33)34-5-2)20-25(28)22-29(27)36-31-15-10-11-18-35-31/h4,6,8,13,16-17,20,23,25,27-29,31H,5,7,9-12,14-15,18-19,21-22H2,1-3H3/t23-,25+,27+,28+,29-,31?/m1/s1
InChIKeyANJGYMNLDGBJOP-MTRZFSGCSA-N
XLogP6.89
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.70
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 5-[(3aS,5R,6S,6aS)-6-[(5R)-5-methyl-3-oxodeca-1,8-dienyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(3aS,5R,6S,6aS)-6-[(5R)-5-methyl-3-oxodeca-1,8-dienyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoate?
The IUPAC name of ethyl 5-[(3aS,5R,6S,6aS)-6-[(5R)-5-methyl-3-oxodeca-1,8-dienyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoate (CID 57225718) is ethyl 5-[(3aS,5R,6S,6aS)-6-[(5R)-5-methyl-3-oxodeca-1,8-dienyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoate.
What is the SMILES notation for ethyl 5-[(3aS,5R,6S,6aS)-6-[(5R)-5-methyl-3-oxodeca-1,8-dienyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoate?
The canonical SMILES for ethyl 5-[(3aS,5R,6S,6aS)-6-[(5R)-5-methyl-3-oxodeca-1,8-dienyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoate is CC=CCC[C@@H](C)CC(=O)C=C[C@H]1[C@H]2CC(C=CCCC(=O)OCC)=C[C@H]2C[C@H]1OC1CCCCO1.
What is the InChIKey of ethyl 5-[(3aS,5R,6S,6aS)-6-[(5R)-5-methyl-3-oxodeca-1,8-dienyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoate?
The InChIKey is ANJGYMNLDGBJOP-MTRZFSGCSA-N. The full InChI is InChI=1S/C31H46O5/c1-4-6-7-12-23(3)19-26(32)16-17-27-28-21-24(13-8-9-14-30(33)34-5-2)20-25(28)22-29(27)36-31-15-10-11-18-35-31/h4,6,8,13,16-17,20,23,25,27-29,31H,5,7,9-12,14-15,18-19,21-22H2,1-3H3/t23-,25+,27+,28+,29-,31?/m1/s1.
What are the key properties of ethyl 5-[(3aS,5R,6S,6aS)-6-[(5R)-5-methyl-3-oxodeca-1,8-dienyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoate?
ethyl 5-[(3aS,5R,6S,6aS)-6-[(5R)-5-methyl-3-oxodeca-1,8-dienyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoate has a molecular weight of 498.70 g/mol, XLogP of 6.89, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(3aS,5R,6S,6aS)-6-[(5R)-5-methyl-3-oxodeca-1,8-dienyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoate is sourced from PubChem (CID 57225718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).