methyl 5-[(3aS,4R,5R,6aS)-4-(4-fluoro-3-hydroxyoctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate

C27H45FO5 — CID 57051349

IUPACmethyl 5-[(3aS,4R,5R,6aS)-4-(4-fluoro-3-hydroxyoctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
SMILESCCCCC(F)C(O)CC[C@@H]1[C@H]2CC(=CCCCC(=O)OC)C[C@H]2C[C@H]1OC1CCCCO1
InChIInChI=1S/C27H45FO5/c1-3-4-10-23(28)24(29)14-13-21-22-17-19(9-5-6-11-26(30)31-2)16-20(22)18-25(21)33-27-12-7-8-15-32-27/h9,20-25,27,29H,3-8,10-18H2,1-2H3/t20-,21+,22-,23?,24?,25+,27?/m0/s1
InChIKeyGMSIJUKBLIQKMI-OEHGOXTQSA-N
MW468.65 g/mol
LogP5.88
Rot. Bonds13

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

methyl 5-[(3aS,4R,5R,6aS)-4-(4-fluoro-3-hydroxyoctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate (PubChem CID 57051349) has the molecular formula C27H45FO5 and a molecular weight of 468.65 g/mol. Its IUPAC name is methyl 5-[(3aS,4R,5R,6aS)-4-(4-fluoro-3-hydroxyoctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate.

Molecular Properties

Compound Namemethyl 5-[(3aS,4R,5R,6aS)-4-(4-fluoro-3-hydroxyoctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
PubChem CID57051349
Molecular FormulaC27H45FO5
Molecular Weight468.65 g/mol
Exact Mass468.33
IUPAC Namemethyl 5-[(3aS,4R,5R,6aS)-4-(4-fluoro-3-hydroxyoctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
SMILESCCCCC(F)C(O)CC[C@@H]1[C@H]2CC(=CCCCC(=O)OC)C[C@H]2C[C@H]1OC1CCCCO1
InChIInChI=1S/C27H45FO5/c1-3-4-10-23(28)24(29)14-13-21-22-17-19(9-5-6-11-26(30)31-2)16-20(22)18-25(21)33-27-12-7-8-15-32-27/h9,20-25,27,29H,3-8,10-18H2,1-2H3/t20-,21+,22-,23?,24?,25+,27?/m0/s1
InChIKeyGMSIJUKBLIQKMI-OEHGOXTQSA-N
XLogP5.88
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.65
LogP ≤ 55.88
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,4R,5R,6aS)-4-(4-fluoro-3-hydroxyoctyl)-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,4R,5R,6aS)-4-(4-fluoro-3-hydroxyoctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate?
The IUPAC name of methyl 5-[(3aS,4R,5R,6aS)-4-(4-fluoro-3-hydroxyoctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate (CID 57051349) is methyl 5-[(3aS,4R,5R,6aS)-4-(4-fluoro-3-hydroxyoctyl)-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,4R,5R,6aS)-4-(4-fluoro-3-hydroxyoctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate?
The canonical SMILES for methyl 5-[(3aS,4R,5R,6aS)-4-(4-fluoro-3-hydroxyoctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate is CCCCC(F)C(O)CC[C@@H]1[C@H]2CC(=CCCCC(=O)OC)C[C@H]2C[C@H]1OC1CCCCO1.
What is the InChIKey of methyl 5-[(3aS,4R,5R,6aS)-4-(4-fluoro-3-hydroxyoctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate?
The InChIKey is GMSIJUKBLIQKMI-OEHGOXTQSA-N. The full InChI is InChI=1S/C27H45FO5/c1-3-4-10-23(28)24(29)14-13-21-22-17-19(9-5-6-11-26(30)31-2)16-20(22)18-25(21)33-27-12-7-8-15-32-27/h9,20-25,27,29H,3-8,10-18H2,1-2H3/t20-,21+,22-,23?,24?,25+,27?/m0/s1.
What are the key properties of methyl 5-[(3aS,4R,5R,6aS)-4-(4-fluoro-3-hydroxyoctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate?
methyl 5-[(3aS,4R,5R,6aS)-4-(4-fluoro-3-hydroxyoctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate has a molecular weight of 468.65 g/mol, XLogP of 5.88, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3aS,4R,5R,6aS)-4-(4-fluoro-3-hydroxyoctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate is sourced from PubChem (CID 57051349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).