methyl 5-[(3aR,5R,6R,6aR)-6-(1-hydroxy-4-methyloct-1-en-6-ynyl)-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate

C28H42O5 — CID 67770222

IUPACmethyl 5-[(3aR,5R,6R,6aR)-6-(1-hydroxy-4-methyloct-1-en-6-ynyl)-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate
SMILESCC#CCC(C)CC=C(O)[C@@H]1[C@@H]2CC(CCCCC(=O)OC)=C[C@@H]2C[C@H]1OC1CCCCO1
InChIInChI=1S/C28H42O5/c1-4-5-10-20(2)14-15-24(29)28-23-18-21(11-6-7-12-26(30)31-3)17-22(23)19-25(28)33-27-13-8-9-16-32-27/h15,17,20,22-23,25,27-29H,6-14,16,18-19H2,1-3H3/t20?,22-,23-,25-,27?,28+/m1/s1
InChIKeyOPBRUSNNRHOCNL-KDUOJAOGSA-N
MW458.64 g/mol
LogP6.10
Rot. Bonds11

About methyl 5-[(3aR,5R,6R,6aR)-6-(1-hydroxy-4-methyloct-1-en-6-ynyl)-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate

methyl 5-[(3aR,5R,6R,6aR)-6-(1-hydroxy-4-methyloct-1-en-6-ynyl)-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate (PubChem CID 67770222) has the molecular formula C28H42O5 and a molecular weight of 458.64 g/mol. Its IUPAC name is methyl 5-[(3aR,5R,6R,6aR)-6-(1-hydroxy-4-methyloct-1-en-6-ynyl)-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate.

Molecular Properties

Compound Namemethyl 5-[(3aR,5R,6R,6aR)-6-(1-hydroxy-4-methyloct-1-en-6-ynyl)-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate
PubChem CID67770222
Molecular FormulaC28H42O5
Molecular Weight458.64 g/mol
Exact Mass458.30
IUPAC Namemethyl 5-[(3aR,5R,6R,6aR)-6-(1-hydroxy-4-methyloct-1-en-6-ynyl)-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate
SMILESCC#CCC(C)CC=C(O)[C@@H]1[C@@H]2CC(CCCCC(=O)OC)=C[C@@H]2C[C@H]1OC1CCCCO1
InChIInChI=1S/C28H42O5/c1-4-5-10-20(2)14-15-24(29)28-23-18-21(11-6-7-12-26(30)31-3)17-22(23)19-25(28)33-27-13-8-9-16-32-27/h15,17,20,22-23,25,27-29H,6-14,16,18-19H2,1-3H3/t20?,22-,23-,25-,27?,28+/m1/s1
InChIKeyOPBRUSNNRHOCNL-KDUOJAOGSA-N
XLogP6.10
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.64
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 5-[(3aR,5R,6R,6aR)-6-(1-hydroxy-4-methyloct-1-en-6-ynyl)-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3aR,5R,6R,6aR)-6-(1-hydroxy-4-methyloct-1-en-6-ynyl)-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate?
The IUPAC name of methyl 5-[(3aR,5R,6R,6aR)-6-(1-hydroxy-4-methyloct-1-en-6-ynyl)-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate (CID 67770222) is methyl 5-[(3aR,5R,6R,6aR)-6-(1-hydroxy-4-methyloct-1-en-6-ynyl)-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate.
What is the SMILES notation for methyl 5-[(3aR,5R,6R,6aR)-6-(1-hydroxy-4-methyloct-1-en-6-ynyl)-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate?
The canonical SMILES for methyl 5-[(3aR,5R,6R,6aR)-6-(1-hydroxy-4-methyloct-1-en-6-ynyl)-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate is CC#CCC(C)CC=C(O)[C@@H]1[C@@H]2CC(CCCCC(=O)OC)=C[C@@H]2C[C@H]1OC1CCCCO1.
What is the InChIKey of methyl 5-[(3aR,5R,6R,6aR)-6-(1-hydroxy-4-methyloct-1-en-6-ynyl)-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate?
The InChIKey is OPBRUSNNRHOCNL-KDUOJAOGSA-N. The full InChI is InChI=1S/C28H42O5/c1-4-5-10-20(2)14-15-24(29)28-23-18-21(11-6-7-12-26(30)31-3)17-22(23)19-25(28)33-27-13-8-9-16-32-27/h15,17,20,22-23,25,27-29H,6-14,16,18-19H2,1-3H3/t20?,22-,23-,25-,27?,28+/m1/s1.
What are the key properties of methyl 5-[(3aR,5R,6R,6aR)-6-(1-hydroxy-4-methyloct-1-en-6-ynyl)-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate?
methyl 5-[(3aR,5R,6R,6aR)-6-(1-hydroxy-4-methyloct-1-en-6-ynyl)-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate has a molecular weight of 458.64 g/mol, XLogP of 6.10, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3aR,5R,6R,6aR)-6-(1-hydroxy-4-methyloct-1-en-6-ynyl)-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate is sourced from PubChem (CID 67770222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).