methyl (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-tritiooxycyclopentyl]hept-4-enoate

C22H38O5 — CID 90673590

IUPACmethyl (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-tritiooxycyclopentyl]hept-4-enoate
SMILES[3H]O[C@H]1C[C@@H](O)[C@H](/C=C/[C@@](C)(O)CCCCC)[C@H]1CC/C=C\CCC(=O)OC
InChIInChI=1S/C22H38O5/c1-4-5-10-14-22(2,26)15-13-18-17(19(23)16-20(18)24)11-8-6-7-9-12-21(25)27-3/h6-7,13,15,17-20,23-24,26H,4-5,8-12,14,16H2,1-3H3/b7-6-,15-13+/t17-,18-,19+,20-,22+/m1/s1/i23T
InChIKeyOGDVFPCBSJDEDU-BHTGTUEUSA-N
MW384.55 g/mol
LogP3.52
Rot. Bonds13

About methyl (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-tritiooxycyclopentyl]hept-4-enoate

methyl (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-tritiooxycyclopentyl]hept-4-enoate (PubChem CID 90673590) has the molecular formula C22H38O5 and a molecular weight of 384.55 g/mol. Its IUPAC name is methyl (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-tritiooxycyclopentyl]hept-4-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-tritiooxycyclopentyl]hept-4-enoate
PubChem CID90673590
Molecular FormulaC22H38O5
Molecular Weight384.55 g/mol
Exact Mass384.28
IUPAC Namemethyl (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-tritiooxycyclopentyl]hept-4-enoate
SMILES[3H]O[C@H]1C[C@@H](O)[C@H](/C=C/[C@@](C)(O)CCCCC)[C@H]1CC/C=C\CCC(=O)OC
InChIInChI=1S/C22H38O5/c1-4-5-10-14-22(2,26)15-13-18-17(19(23)16-20(18)24)11-8-6-7-9-12-21(25)27-3/h6-7,13,15,17-20,23-24,26H,4-5,8-12,14,16H2,1-3H3/b7-6-,15-13+/t17-,18-,19+,20-,22+/m1/s1/i23T
InChIKeyOGDVFPCBSJDEDU-BHTGTUEUSA-N
XLogP3.52
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 53.52
H-Bond Donors ≤ 53
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 (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-tritiooxycyclopentyl]hept-4-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-tritiooxycyclopentyl]hept-4-enoate?
The IUPAC name of methyl (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-tritiooxycyclopentyl]hept-4-enoate (CID 90673590) is methyl (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-tritiooxycyclopentyl]hept-4-enoate.
What is the SMILES notation for methyl (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-tritiooxycyclopentyl]hept-4-enoate?
The canonical SMILES for methyl (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-tritiooxycyclopentyl]hept-4-enoate is [3H]O[C@H]1C[C@@H](O)[C@H](/C=C/[C@@](C)(O)CCCCC)[C@H]1CC/C=C\CCC(=O)OC.
What is the InChIKey of methyl (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-tritiooxycyclopentyl]hept-4-enoate?
The InChIKey is OGDVFPCBSJDEDU-BHTGTUEUSA-N. The full InChI is InChI=1S/C22H38O5/c1-4-5-10-14-22(2,26)15-13-18-17(19(23)16-20(18)24)11-8-6-7-9-12-21(25)27-3/h6-7,13,15,17-20,23-24,26H,4-5,8-12,14,16H2,1-3H3/b7-6-,15-13+/t17-,18-,19+,20-,22+/m1/s1/i23T.
What are the key properties of methyl (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-tritiooxycyclopentyl]hept-4-enoate?
methyl (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-tritiooxycyclopentyl]hept-4-enoate has a molecular weight of 384.55 g/mol, XLogP of 3.52, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-tritiooxycyclopentyl]hept-4-enoate is sourced from PubChem (CID 90673590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).