methyl 5-[(3aS,5R,6S,6aR)-6-[(5R)-5,9-dimethyl-3-oxodeca-1,8-dienyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoate

C31H46O5 — CID 57062841

IUPACmethyl 5-[(3aS,5R,6S,6aR)-6-[(5R)-5,9-dimethyl-3-oxodeca-1,8-dienyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoate
SMILESCOC(=O)CCC=CC1=C[C@H]2C[C@@H](OC3CCCCO3)[C@@H](C=CC(=O)C[C@H](C)CCC=C(C)C)[C@@H]2C1
InChIInChI=1S/C31H46O5/c1-22(2)10-9-11-23(3)18-26(32)15-16-27-28-20-24(12-5-6-13-30(33)34-4)19-25(28)21-29(27)36-31-14-7-8-17-35-31/h5,10,12,15-16,19,23,25,27-29,31H,6-9,11,13-14,17-18,20-21H2,1-4H3/t23-,25+,27+,28-,29-,31?/m1/s1
InChIKeyZKMKTRTVQQUYOE-HZRRYWLISA-N
MW498.70 g/mol
LogP6.89
Rot. Bonds13

About methyl 5-[(3aS,5R,6S,6aR)-6-[(5R)-5,9-dimethyl-3-oxodeca-1,8-dienyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoate

methyl 5-[(3aS,5R,6S,6aR)-6-[(5R)-5,9-dimethyl-3-oxodeca-1,8-dienyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoate (PubChem CID 57062841) has the molecular formula C31H46O5 and a molecular weight of 498.70 g/mol. Its IUPAC name is methyl 5-[(3aS,5R,6S,6aR)-6-[(5R)-5,9-dimethyl-3-oxodeca-1,8-dienyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoate.

Molecular Properties

Compound Namemethyl 5-[(3aS,5R,6S,6aR)-6-[(5R)-5,9-dimethyl-3-oxodeca-1,8-dienyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoate
PubChem CID57062841
Molecular FormulaC31H46O5
Molecular Weight498.70 g/mol
Exact Mass498.33
IUPAC Namemethyl 5-[(3aS,5R,6S,6aR)-6-[(5R)-5,9-dimethyl-3-oxodeca-1,8-dienyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoate
SMILESCOC(=O)CCC=CC1=C[C@H]2C[C@@H](OC3CCCCO3)[C@@H](C=CC(=O)C[C@H](C)CCC=C(C)C)[C@@H]2C1
InChIInChI=1S/C31H46O5/c1-22(2)10-9-11-23(3)18-26(32)15-16-27-28-20-24(12-5-6-13-30(33)34-4)19-25(28)21-29(27)36-31-14-7-8-17-35-31/h5,10,12,15-16,19,23,25,27-29,31H,6-9,11,13-14,17-18,20-21H2,1-4H3/t23-,25+,27+,28-,29-,31?/m1/s1
InChIKeyZKMKTRTVQQUYOE-HZRRYWLISA-N
XLogP6.89
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
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 methyl 5-[(3aS,5R,6S,6aR)-6-[(5R)-5,9-dimethyl-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 methyl 5-[(3aS,5R,6S,6aR)-6-[(5R)-5,9-dimethyl-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 methyl 5-[(3aS,5R,6S,6aR)-6-[(5R)-5,9-dimethyl-3-oxodeca-1,8-dienyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoate (CID 57062841) is methyl 5-[(3aS,5R,6S,6aR)-6-[(5R)-5,9-dimethyl-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 methyl 5-[(3aS,5R,6S,6aR)-6-[(5R)-5,9-dimethyl-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 methyl 5-[(3aS,5R,6S,6aR)-6-[(5R)-5,9-dimethyl-3-oxodeca-1,8-dienyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoate is COC(=O)CCC=CC1=C[C@H]2C[C@@H](OC3CCCCO3)[C@@H](C=CC(=O)C[C@H](C)CCC=C(C)C)[C@@H]2C1.
What is the InChIKey of methyl 5-[(3aS,5R,6S,6aR)-6-[(5R)-5,9-dimethyl-3-oxodeca-1,8-dienyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoate?
The InChIKey is ZKMKTRTVQQUYOE-HZRRYWLISA-N. The full InChI is InChI=1S/C31H46O5/c1-22(2)10-9-11-23(3)18-26(32)15-16-27-28-20-24(12-5-6-13-30(33)34-4)19-25(28)21-29(27)36-31-14-7-8-17-35-31/h5,10,12,15-16,19,23,25,27-29,31H,6-9,11,13-14,17-18,20-21H2,1-4H3/t23-,25+,27+,28-,29-,31?/m1/s1.
What are the key properties of methyl 5-[(3aS,5R,6S,6aR)-6-[(5R)-5,9-dimethyl-3-oxodeca-1,8-dienyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoate?
methyl 5-[(3aS,5R,6S,6aR)-6-[(5R)-5,9-dimethyl-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, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3aS,5R,6S,6aR)-6-[(5R)-5,9-dimethyl-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 57062841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).