2-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3R)-3-(oxan-2-yloxy)-5-phenylpentyl]cyclopentyl]acetaldehyde

C33H50O7 — CID 11330416

IUPAC2-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3R)-3-(oxan-2-yloxy)-5-phenylpentyl]cyclopentyl]acetaldehyde
SMILESO=CC[C@@H]1[C@@H](CC[C@H](CCc2ccccc2)OC2CCCCO2)[C@H](OC2CCCCO2)C[C@@H]1OC1CCCCO1
InChIInChI=1S/C33H50O7/c34-20-19-28-27(18-17-26(38-31-12-4-7-21-35-31)16-15-25-10-2-1-3-11-25)29(39-32-13-5-8-22-36-32)24-30(28)40-33-14-6-9-23-37-33/h1-3,10-11,20,26-33H,4-9,12-19,21-24H2/t26-,27+,28+,29+,30-,31?,32?,33?/m0/s1
InChIKeyGJXMTHJLQQTGOD-QOMRVEFUSA-N
MW558.76 g/mol
LogP6.36
Rot. Bonds14

About 2-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3R)-3-(oxan-2-yloxy)-5-phenylpentyl]cyclopentyl]acetaldehyde

2-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3R)-3-(oxan-2-yloxy)-5-phenylpentyl]cyclopentyl]acetaldehyde (PubChem CID 11330416) has the molecular formula C33H50O7 and a molecular weight of 558.76 g/mol. Its IUPAC name is 2-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3R)-3-(oxan-2-yloxy)-5-phenylpentyl]cyclopentyl]acetaldehyde.

Molecular Properties

Compound Name2-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3R)-3-(oxan-2-yloxy)-5-phenylpentyl]cyclopentyl]acetaldehyde
PubChem CID11330416
Molecular FormulaC33H50O7
Molecular Weight558.76 g/mol
Exact Mass558.36
IUPAC Name2-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3R)-3-(oxan-2-yloxy)-5-phenylpentyl]cyclopentyl]acetaldehyde
SMILESO=CC[C@@H]1[C@@H](CC[C@H](CCc2ccccc2)OC2CCCCO2)[C@H](OC2CCCCO2)C[C@@H]1OC1CCCCO1
InChIInChI=1S/C33H50O7/c34-20-19-28-27(18-17-26(38-31-12-4-7-21-35-31)16-15-25-10-2-1-3-11-25)29(39-32-13-5-8-22-36-32)24-30(28)40-33-14-6-9-23-37-33/h1-3,10-11,20,26-33H,4-9,12-19,21-24H2/t26-,27+,28+,29+,30-,31?,32?,33?/m0/s1
InChIKeyGJXMTHJLQQTGOD-QOMRVEFUSA-N
XLogP6.36
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.76
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[5-hydroxy-3-(oxan-2-yloxy)-2-[3-(oxan-2-yloxy)-4-phenylbutyl]cyclopentyl]acetaldehyde
CID 88826697
2-[(2S,3S,5R)-5-hydroxy-2-(3-hydroxy-4-phenylpentyl)-3-(oxan-2-yloxy)cyclopentyl]acetaldehyde
CID 22796217
2-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-4-thiophen-2-ylbutyl]cyclopentyl]acetaldehyde
CID 88796166
3-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]cyclopentyl]propane-1,2-diol;2-[(E,3S)-1-[(1R,2R,3S,5R)-3,5-bis(oxan-2-yloxy)-2-prop-2-enylcyclopentyl]-5-phenylpent-1-en-3-yl]oxyoxane;methane
CID 159835801
3-[5-hydroxy-3-(oxan-2-yloxy)-2-[3-(oxan-2-yloxy)hexyl]cyclopentyl]propane-1,2-diol
CID 21057340
(Z)-7-[(1R,2R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 70960097
7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide
CID 91115929
2-[2-hydroxy-5-[3-(oxan-2-yloxy)-4-phenylbut-1-enyl]cyclopentyl]acetaldehyde
CID 173446357
propan-2-yl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]-5-oxocyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2R,3S,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3R)-3-(oxan-2-yloxy)-5-phenylpentyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2S)-2-[(3R)-3-hydroxy-5-phenylpentyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2R,3S)-3-(oxan-2-yloxy)-2-[(3R)-3-(oxan-2-yloxy)-5-phenylpentyl]-5-oxocyclopentyl]hept-5-enoate
CID 162018708
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-(oxan-2-yloxy)-4-phenoxybutyl]cyclopentyl]hept-5-enoic acid
CID 70549129
7-[(1R,2S,3R,5S)-2-(hydroxymethyl)-5-(oxan-2-yloxy)-3-phenylmethoxycyclopentyl]heptanoic acid
CID 121447711
(Z)-7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[2-[2-(2-phenylethyl)-1,3-dioxolan-2-yl]ethyl]cyclopentyl]-N-ethylhept-5-enamide
CID 58657879

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3R)-3-(oxan-2-yloxy)-5-phenylpentyl]cyclopentyl]acetaldehyde?
The IUPAC name of 2-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3R)-3-(oxan-2-yloxy)-5-phenylpentyl]cyclopentyl]acetaldehyde (CID 11330416) is 2-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3R)-3-(oxan-2-yloxy)-5-phenylpentyl]cyclopentyl]acetaldehyde.
What is the SMILES notation for 2-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3R)-3-(oxan-2-yloxy)-5-phenylpentyl]cyclopentyl]acetaldehyde?
The canonical SMILES for 2-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3R)-3-(oxan-2-yloxy)-5-phenylpentyl]cyclopentyl]acetaldehyde is O=CC[C@@H]1[C@@H](CC[C@H](CCc2ccccc2)OC2CCCCO2)[C@H](OC2CCCCO2)C[C@@H]1OC1CCCCO1.
What is the InChIKey of 2-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3R)-3-(oxan-2-yloxy)-5-phenylpentyl]cyclopentyl]acetaldehyde?
The InChIKey is GJXMTHJLQQTGOD-QOMRVEFUSA-N. The full InChI is InChI=1S/C33H50O7/c34-20-19-28-27(18-17-26(38-31-12-4-7-21-35-31)16-15-25-10-2-1-3-11-25)29(39-32-13-5-8-22-36-32)24-30(28)40-33-14-6-9-23-37-33/h1-3,10-11,20,26-33H,4-9,12-19,21-24H2/t26-,27+,28+,29+,30-,31?,32?,33?/m0/s1.
What are the key properties of 2-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3R)-3-(oxan-2-yloxy)-5-phenylpentyl]cyclopentyl]acetaldehyde?
2-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3R)-3-(oxan-2-yloxy)-5-phenylpentyl]cyclopentyl]acetaldehyde has a molecular weight of 558.76 g/mol, XLogP of 6.36, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3R)-3-(oxan-2-yloxy)-5-phenylpentyl]cyclopentyl]acetaldehyde is sourced from PubChem (CID 11330416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).