methyl 5-[(3aS,4S,5R,6aS)-4-(4,4-difluoro-3-hydroxyoct-1-enyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate

C27H42F2O5 — CID 57090771

IUPACmethyl 5-[(3aS,4S,5R,6aS)-4-(4,4-difluoro-3-hydroxyoct-1-enyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
SMILESCCCCC(F)(F)C(O)C=C[C@H]1[C@H]2CC(=CCCCC(=O)OC)C[C@H]2C[C@H]1OC1CCCCO1
InChIInChI=1S/C27H42F2O5/c1-3-4-14-27(28,29)24(30)13-12-21-22-17-19(9-5-6-10-25(31)32-2)16-20(22)18-23(21)34-26-11-7-8-15-33-26/h9,12-13,20-24,26,30H,3-8,10-11,14-18H2,1-2H3/t20-,21-,22-,23+,24?,26?/m0/s1
InChIKeyXJCBDXWZUZJIMR-MWZQCHNTSA-N
MW484.62 g/mol
LogP5.96
Rot. Bonds12

About methyl 5-[(3aS,4S,5R,6aS)-4-(4,4-difluoro-3-hydroxyoct-1-enyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate

methyl 5-[(3aS,4S,5R,6aS)-4-(4,4-difluoro-3-hydroxyoct-1-enyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate (PubChem CID 57090771) has the molecular formula C27H42F2O5 and a molecular weight of 484.62 g/mol. Its IUPAC name is methyl 5-[(3aS,4S,5R,6aS)-4-(4,4-difluoro-3-hydroxyoct-1-enyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate.

Molecular Properties

Compound Namemethyl 5-[(3aS,4S,5R,6aS)-4-(4,4-difluoro-3-hydroxyoct-1-enyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
PubChem CID57090771
Molecular FormulaC27H42F2O5
Molecular Weight484.62 g/mol
Exact Mass484.30
IUPAC Namemethyl 5-[(3aS,4S,5R,6aS)-4-(4,4-difluoro-3-hydroxyoct-1-enyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
SMILESCCCCC(F)(F)C(O)C=C[C@H]1[C@H]2CC(=CCCCC(=O)OC)C[C@H]2C[C@H]1OC1CCCCO1
InChIInChI=1S/C27H42F2O5/c1-3-4-14-27(28,29)24(30)13-12-21-22-17-19(9-5-6-10-25(31)32-2)16-20(22)18-23(21)34-26-11-7-8-15-33-26/h9,12-13,20-24,26,30H,3-8,10-11,14-18H2,1-2H3/t20-,21-,22-,23+,24?,26?/m0/s1
InChIKeyXJCBDXWZUZJIMR-MWZQCHNTSA-N
XLogP5.96
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.62
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 5-[(3aS,4S,5R,6aS)-4-(4,4-difluoro-3-hydroxyoct-1-enyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3aS,4S,5R,6aS)-4-(4,4-difluoro-3-hydroxyoct-1-enyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate?
The IUPAC name of methyl 5-[(3aS,4S,5R,6aS)-4-(4,4-difluoro-3-hydroxyoct-1-enyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate (CID 57090771) is methyl 5-[(3aS,4S,5R,6aS)-4-(4,4-difluoro-3-hydroxyoct-1-enyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate.
What is the SMILES notation for methyl 5-[(3aS,4S,5R,6aS)-4-(4,4-difluoro-3-hydroxyoct-1-enyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate?
The canonical SMILES for methyl 5-[(3aS,4S,5R,6aS)-4-(4,4-difluoro-3-hydroxyoct-1-enyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate is CCCCC(F)(F)C(O)C=C[C@H]1[C@H]2CC(=CCCCC(=O)OC)C[C@H]2C[C@H]1OC1CCCCO1.
What is the InChIKey of methyl 5-[(3aS,4S,5R,6aS)-4-(4,4-difluoro-3-hydroxyoct-1-enyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate?
The InChIKey is XJCBDXWZUZJIMR-MWZQCHNTSA-N. The full InChI is InChI=1S/C27H42F2O5/c1-3-4-14-27(28,29)24(30)13-12-21-22-17-19(9-5-6-10-25(31)32-2)16-20(22)18-23(21)34-26-11-7-8-15-33-26/h9,12-13,20-24,26,30H,3-8,10-11,14-18H2,1-2H3/t20-,21-,22-,23+,24?,26?/m0/s1.
What are the key properties of methyl 5-[(3aS,4S,5R,6aS)-4-(4,4-difluoro-3-hydroxyoct-1-enyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate?
methyl 5-[(3aS,4S,5R,6aS)-4-(4,4-difluoro-3-hydroxyoct-1-enyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate has a molecular weight of 484.62 g/mol, XLogP of 5.96, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3aS,4S,5R,6aS)-4-(4,4-difluoro-3-hydroxyoct-1-enyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate is sourced from PubChem (CID 57090771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).