4-[(3R)-3-[[(1R,2S)-2-[3-(1-butylcyclopropyl)propyl]-5-methylidenecyclopentyl]methyl]oxiran-2-yl]-2,2-bis(oxan-2-yloxy)butanoic acid

C33H54O7 — CID 54130165

IUPAC4-[(3R)-3-[[(1R,2S)-2-[3-(1-butylcyclopropyl)propyl]-5-methylidenecyclopentyl]methyl]oxiran-2-yl]-2,2-bis(oxan-2-yloxy)butanoic acid
SMILESC=C1CC[C@H](CCCC2(CCCC)CC2)[C@H]1C[C@H]1OC1CCC(OC1CCCCO1)(OC1CCCCO1)C(=O)O
InChIInChI=1S/C33H54O7/c1-3-4-16-32(19-20-32)17-9-10-25-14-13-24(2)26(25)23-28-27(38-28)15-18-33(31(34)35,39-29-11-5-7-21-36-29)40-30-12-6-8-22-37-30/h25-30H,2-23H2,1H3,(H,34,35)/t25-,26-,27?,28+,29?,30?,33?/m0/s1
InChIKeyNTTYERKMNJSTPC-LDUOMMILSA-N
MW562.79 g/mol
LogP7.51
Rot. Bonds17

About 4-[(3R)-3-[[(1R,2S)-2-[3-(1-butylcyclopropyl)propyl]-5-methylidenecyclopentyl]methyl]oxiran-2-yl]-2,2-bis(oxan-2-yloxy)butanoic acid

4-[(3R)-3-[[(1R,2S)-2-[3-(1-butylcyclopropyl)propyl]-5-methylidenecyclopentyl]methyl]oxiran-2-yl]-2,2-bis(oxan-2-yloxy)butanoic acid (PubChem CID 54130165) has the molecular formula C33H54O7 and a molecular weight of 562.79 g/mol. Its IUPAC name is 4-[(3R)-3-[[(1R,2S)-2-[3-(1-butylcyclopropyl)propyl]-5-methylidenecyclopentyl]methyl]oxiran-2-yl]-2,2-bis(oxan-2-yloxy)butanoic acid.

Molecular Properties

Compound Name4-[(3R)-3-[[(1R,2S)-2-[3-(1-butylcyclopropyl)propyl]-5-methylidenecyclopentyl]methyl]oxiran-2-yl]-2,2-bis(oxan-2-yloxy)butanoic acid
PubChem CID54130165
Molecular FormulaC33H54O7
Molecular Weight562.79 g/mol
Exact Mass562.39
IUPAC Name4-[(3R)-3-[[(1R,2S)-2-[3-(1-butylcyclopropyl)propyl]-5-methylidenecyclopentyl]methyl]oxiran-2-yl]-2,2-bis(oxan-2-yloxy)butanoic acid
SMILESC=C1CC[C@H](CCCC2(CCCC)CC2)[C@H]1C[C@H]1OC1CCC(OC1CCCCO1)(OC1CCCCO1)C(=O)O
InChIInChI=1S/C33H54O7/c1-3-4-16-32(19-20-32)17-9-10-25-14-13-24(2)26(25)23-28-27(38-28)15-18-33(31(34)35,39-29-11-5-7-21-36-29)40-30-12-6-8-22-37-30/h25-30H,2-23H2,1H3,(H,34,35)/t25-,26-,27?,28+,29?,30?,33?/m0/s1
InChIKeyNTTYERKMNJSTPC-LDUOMMILSA-N
XLogP7.51
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.79
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

4-[(3R)-3-[[(1R,5S)-2-methylidene-5-(4-phenoxybutyl)cyclopentyl]methyl]oxiran-2-yl]-2,3-bis(oxan-2-yloxy)but-2-enoic acid
CID 54531864
4-[(3R)-3-[[(1R,2S)-2-(5,9-dimethyldec-8-enyl)-5-methylidenecyclopentyl]methyl]oxiran-2-yl]-2,3-bis(oxan-2-yloxy)but-2-enoic acid
CID 54243335
2-(3-methylpentan-3-yl)-2-[2-(oxan-2-yloxy)ethyl]propanedioic acid
CID 70573615
7-[(1R,2R)-2-[(E)-7-cyanohept-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)heptanoic acid
CID 22799118
2-[2-[(1S,2R)-2-dodecyl-3-methylidenecyclopropyl]ethoxy]oxane
CID 67908197
2-(4-methyloct-1-en-4-yloxy)oxane
CID 15877491
7-[(1R,2S)-2-(9-methyldec-8-enyl)-5-oxocyclopentyl]-2-(oxan-2-yloxy)hept-2-enoic acid
CID 54483661
2-[3-ethynyl-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxycyclopentane-1-carboxylic acid
CID 54060224
3-methylidene-4-(oxan-2-yloxymethyl)-5-pentyloxolan-2-one
CID 10708054
2,2,4-trimethyl-4-(oxan-2-yloxy)pentanoic acid
CID 167254183
N-(oxan-2-yloxy)hexanamide
CID 142707517
2-[(2R)-oxan-2-yl]oxyhexanoic acid
CID 101196631

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-[[(1R,2S)-2-[3-(1-butylcyclopropyl)propyl]-5-methylidenecyclopentyl]methyl]oxiran-2-yl]-2,2-bis(oxan-2-yloxy)butanoic acid?
The IUPAC name of 4-[(3R)-3-[[(1R,2S)-2-[3-(1-butylcyclopropyl)propyl]-5-methylidenecyclopentyl]methyl]oxiran-2-yl]-2,2-bis(oxan-2-yloxy)butanoic acid (CID 54130165) is 4-[(3R)-3-[[(1R,2S)-2-[3-(1-butylcyclopropyl)propyl]-5-methylidenecyclopentyl]methyl]oxiran-2-yl]-2,2-bis(oxan-2-yloxy)butanoic acid.
What is the SMILES notation for 4-[(3R)-3-[[(1R,2S)-2-[3-(1-butylcyclopropyl)propyl]-5-methylidenecyclopentyl]methyl]oxiran-2-yl]-2,2-bis(oxan-2-yloxy)butanoic acid?
The canonical SMILES for 4-[(3R)-3-[[(1R,2S)-2-[3-(1-butylcyclopropyl)propyl]-5-methylidenecyclopentyl]methyl]oxiran-2-yl]-2,2-bis(oxan-2-yloxy)butanoic acid is C=C1CC[C@H](CCCC2(CCCC)CC2)[C@H]1C[C@H]1OC1CCC(OC1CCCCO1)(OC1CCCCO1)C(=O)O.
What is the InChIKey of 4-[(3R)-3-[[(1R,2S)-2-[3-(1-butylcyclopropyl)propyl]-5-methylidenecyclopentyl]methyl]oxiran-2-yl]-2,2-bis(oxan-2-yloxy)butanoic acid?
The InChIKey is NTTYERKMNJSTPC-LDUOMMILSA-N. The full InChI is InChI=1S/C33H54O7/c1-3-4-16-32(19-20-32)17-9-10-25-14-13-24(2)26(25)23-28-27(38-28)15-18-33(31(34)35,39-29-11-5-7-21-36-29)40-30-12-6-8-22-37-30/h25-30H,2-23H2,1H3,(H,34,35)/t25-,26-,27?,28+,29?,30?,33?/m0/s1.
What are the key properties of 4-[(3R)-3-[[(1R,2S)-2-[3-(1-butylcyclopropyl)propyl]-5-methylidenecyclopentyl]methyl]oxiran-2-yl]-2,2-bis(oxan-2-yloxy)butanoic acid?
4-[(3R)-3-[[(1R,2S)-2-[3-(1-butylcyclopropyl)propyl]-5-methylidenecyclopentyl]methyl]oxiran-2-yl]-2,2-bis(oxan-2-yloxy)butanoic acid has a molecular weight of 562.79 g/mol, XLogP of 7.51, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-[[(1R,2S)-2-[3-(1-butylcyclopropyl)propyl]-5-methylidenecyclopentyl]methyl]oxiran-2-yl]-2,2-bis(oxan-2-yloxy)butanoic acid is sourced from PubChem (CID 54130165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).