2-[(1S,2R,3R,5S)-5-tert-butylsilyloxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]acetaldehyde

C26H48O6Si — CID 123218162

IUPAC2-[(1S,2R,3R,5S)-5-tert-butylsilyloxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]acetaldehyde
SMILESCCCCCC1(CC[C@@H]2[C@H](CC=O)[C@@H](O[SiH2]C(C)(C)C)C[C@H]2OC2CCCCO2)OCCO1
InChIInChI=1S/C26H48O6Si/c1-5-6-8-13-26(29-17-18-30-26)14-11-20-21(12-15-27)23(32-33-25(2,3)4)19-22(20)31-24-10-7-9-16-28-24/h15,20-24H,5-14,16-19,33H2,1-4H3/t20-,21+,22-,23+,24?/m1/s1
InChIKeyAKZHBTUOYANVNO-NIVHGDGRSA-N
MW484.75 g/mol
LogP4.91
Rot. Bonds13

About 2-[(1S,2R,3R,5S)-5-tert-butylsilyloxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]acetaldehyde

2-[(1S,2R,3R,5S)-5-tert-butylsilyloxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]acetaldehyde (PubChem CID 123218162) has the molecular formula C26H48O6Si and a molecular weight of 484.75 g/mol. Its IUPAC name is 2-[(1S,2R,3R,5S)-5-tert-butylsilyloxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]acetaldehyde.

Molecular Properties

Compound Name2-[(1S,2R,3R,5S)-5-tert-butylsilyloxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]acetaldehyde
PubChem CID123218162
Molecular FormulaC26H48O6Si
Molecular Weight484.75 g/mol
Exact Mass484.32
IUPAC Name2-[(1S,2R,3R,5S)-5-tert-butylsilyloxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]acetaldehyde
SMILESCCCCCC1(CC[C@@H]2[C@H](CC=O)[C@@H](O[SiH2]C(C)(C)C)C[C@H]2OC2CCCCO2)OCCO1
InChIInChI=1S/C26H48O6Si/c1-5-6-8-13-26(29-17-18-30-26)14-11-20-21(12-15-27)23(32-33-25(2,3)4)19-22(20)31-24-10-7-9-16-28-24/h15,20-24H,5-14,16-19,33H2,1-4H3/t20-,21+,22-,23+,24?/m1/s1
InChIKeyAKZHBTUOYANVNO-NIVHGDGRSA-N
XLogP4.91
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.75
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]acetaldehyde
CID 88841205
(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
propan-2-yl (Z)-9-[(1R,2R,3R)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]non-7-enoate
CID 131722601
2-(2-cyclopentylethyl)-2-heptyl-1,3-dioxane
CID 143254980
(Z)-7-[5-acetyloxy-2-(2-tert-butylsilyloxypropan-2-yl)-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 173366025
2-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3R)-3-(oxan-2-yloxy)-5-phenylpentyl]cyclopentyl]acetaldehyde
CID 11330416
methyl 7-[(1S,2S,3S,5R)-5-acetyloxy-3-(oxan-2-yloxy)-2-(3-oxopropyl)cyclopentyl]heptanoate
CID 22806362
2-[(1S,2S,3S)-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]acetaldehyde
CID 56976996
(Z)-6-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hex-4-enal
CID 15518062
(Z)-7-[(1R,2R,3R,5S)-2-(5,5-difluoro-4-oxooctyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 67703209
2-[(2S,3S,5R)-5-hydroxy-2-(3-hydroxy-4-phenylpentyl)-3-(oxan-2-yloxy)cyclopentyl]acetaldehyde
CID 22796217
[(1S,2R)-4-ethoxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl] formate
CID 163694800

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,3R,5S)-5-tert-butylsilyloxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]acetaldehyde?
The IUPAC name of 2-[(1S,2R,3R,5S)-5-tert-butylsilyloxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]acetaldehyde (CID 123218162) is 2-[(1S,2R,3R,5S)-5-tert-butylsilyloxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]acetaldehyde.
What is the SMILES notation for 2-[(1S,2R,3R,5S)-5-tert-butylsilyloxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]acetaldehyde?
The canonical SMILES for 2-[(1S,2R,3R,5S)-5-tert-butylsilyloxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]acetaldehyde is CCCCCC1(CC[C@@H]2[C@H](CC=O)[C@@H](O[SiH2]C(C)(C)C)C[C@H]2OC2CCCCO2)OCCO1.
What is the InChIKey of 2-[(1S,2R,3R,5S)-5-tert-butylsilyloxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]acetaldehyde?
The InChIKey is AKZHBTUOYANVNO-NIVHGDGRSA-N. The full InChI is InChI=1S/C26H48O6Si/c1-5-6-8-13-26(29-17-18-30-26)14-11-20-21(12-15-27)23(32-33-25(2,3)4)19-22(20)31-24-10-7-9-16-28-24/h15,20-24H,5-14,16-19,33H2,1-4H3/t20-,21+,22-,23+,24?/m1/s1.
What are the key properties of 2-[(1S,2R,3R,5S)-5-tert-butylsilyloxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]acetaldehyde?
2-[(1S,2R,3R,5S)-5-tert-butylsilyloxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]acetaldehyde has a molecular weight of 484.75 g/mol, XLogP of 4.91, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,3R,5S)-5-tert-butylsilyloxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]acetaldehyde is sourced from PubChem (CID 123218162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).