propan-2-yl 7-[(2R,3R,4R)-2-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-4-methoxyoxolan-3-yl]hept-5-enoate

C25H35ClO6 — CID 57072356

IUPACpropan-2-yl 7-[(2R,3R,4R)-2-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-4-methoxyoxolan-3-yl]hept-5-enoate
SMILESCO[C@H]1CO[C@H](C=CC(O)COc2cccc(Cl)c2)[C@H]1CC=CCCCC(=O)OC(C)C
InChIInChI=1S/C25H35ClO6/c1-18(2)32-25(28)12-7-5-4-6-11-22-23(31-17-24(22)29-3)14-13-20(27)16-30-21-10-8-9-19(26)15-21/h4,6,8-10,13-15,18,20,22-24,27H,5,7,11-12,16-17H2,1-3H3/t20?,22-,23-,24+/m1/s1
InChIKeyBHGRSDNGCKCAMZ-XVFYNWSJSA-N
MW467.00 g/mol
LogP4.73
Rot. Bonds13

About propan-2-yl 7-[(2R,3R,4R)-2-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-4-methoxyoxolan-3-yl]hept-5-enoate

propan-2-yl 7-[(2R,3R,4R)-2-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-4-methoxyoxolan-3-yl]hept-5-enoate (PubChem CID 57072356) has the molecular formula C25H35ClO6 and a molecular weight of 467.00 g/mol. Its IUPAC name is propan-2-yl 7-[(2R,3R,4R)-2-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-4-methoxyoxolan-3-yl]hept-5-enoate.

Molecular Properties

Compound Namepropan-2-yl 7-[(2R,3R,4R)-2-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-4-methoxyoxolan-3-yl]hept-5-enoate
PubChem CID57072356
Molecular FormulaC25H35ClO6
Molecular Weight467.00 g/mol
Exact Mass466.21
IUPAC Namepropan-2-yl 7-[(2R,3R,4R)-2-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-4-methoxyoxolan-3-yl]hept-5-enoate
SMILESCO[C@H]1CO[C@H](C=CC(O)COc2cccc(Cl)c2)[C@H]1CC=CCCCC(=O)OC(C)C
InChIInChI=1S/C25H35ClO6/c1-18(2)32-25(28)12-7-5-4-6-11-22-23(31-17-24(22)29-3)14-13-20(27)16-30-21-10-8-9-19(26)15-21/h4,6,8-10,13-15,18,20,22-24,27H,5,7,11-12,16-17H2,1-3H3/t20?,22-,23-,24+/m1/s1
InChIKeyBHGRSDNGCKCAMZ-XVFYNWSJSA-N
XLogP4.73
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.00
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze propan-2-yl 7-[(2R,3R,4R)-2-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-4-methoxyoxolan-3-yl]hept-5-enoate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl 8-[2-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-4-hydroxyoxolan-3-yl]oct-5-enoate
CID 75010332
propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
CID 59938277
propan-2-yl 7-[(2R,3S,4R)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-4-hydroxyoxolan-3-yl]hept-4-enoate
CID 90826277
propan-2-yl (Z)-7-[(3S,4R)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-ynyl]-4-hydroxyoxolan-3-yl]hept-5-enoate
CID 59107221
propan-2-yl 7-[(5S)-5-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
CID 68604872
propan-2-yl 7-[(2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 91424654
propan-2-yl (Z)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 124869331
propan-2-yl (Z)-7-[(1R,2R)-3,5-dihydroxy-2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 59938269
propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 51371333
propan-2-yl 7-[3,5-dihydroxy-2-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 53394208
propan-2-yl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 131954630
7-[(1R,2R,3R,5S)-2-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 68614225

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-[(2R,3R,4R)-2-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-4-methoxyoxolan-3-yl]hept-5-enoate?
The IUPAC name of propan-2-yl 7-[(2R,3R,4R)-2-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-4-methoxyoxolan-3-yl]hept-5-enoate (CID 57072356) is propan-2-yl 7-[(2R,3R,4R)-2-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-4-methoxyoxolan-3-yl]hept-5-enoate.
What is the SMILES notation for propan-2-yl 7-[(2R,3R,4R)-2-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-4-methoxyoxolan-3-yl]hept-5-enoate?
The canonical SMILES for propan-2-yl 7-[(2R,3R,4R)-2-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-4-methoxyoxolan-3-yl]hept-5-enoate is CO[C@H]1CO[C@H](C=CC(O)COc2cccc(Cl)c2)[C@H]1CC=CCCCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 7-[(2R,3R,4R)-2-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-4-methoxyoxolan-3-yl]hept-5-enoate?
The InChIKey is BHGRSDNGCKCAMZ-XVFYNWSJSA-N. The full InChI is InChI=1S/C25H35ClO6/c1-18(2)32-25(28)12-7-5-4-6-11-22-23(31-17-24(22)29-3)14-13-20(27)16-30-21-10-8-9-19(26)15-21/h4,6,8-10,13-15,18,20,22-24,27H,5,7,11-12,16-17H2,1-3H3/t20?,22-,23-,24+/m1/s1.
What are the key properties of propan-2-yl 7-[(2R,3R,4R)-2-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-4-methoxyoxolan-3-yl]hept-5-enoate?
propan-2-yl 7-[(2R,3R,4R)-2-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-4-methoxyoxolan-3-yl]hept-5-enoate has a molecular weight of 467.00 g/mol, XLogP of 4.73, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 7-[(2R,3R,4R)-2-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-4-methoxyoxolan-3-yl]hept-5-enoate is sourced from PubChem (CID 57072356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).