[3-(2-tert-butylsilyloxypropan-2-yl)-4-(oxan-2-yloxy)-2-[2-(6-oxooxan-2-yl)ethyl]cyclopentyl] acetate

C26H46O7Si — CID 173366023

IUPAC[3-(2-tert-butylsilyloxypropan-2-yl)-4-(oxan-2-yloxy)-2-[2-(6-oxooxan-2-yl)ethyl]cyclopentyl] acetate
SMILESCC(=O)OC1CC(OC2CCCCO2)C(C(C)(C)O[SiH2]C(C)(C)C)C1CCC1CCCC(=O)O1
InChIInChI=1S/C26H46O7Si/c1-17(27)30-20-16-21(32-23-12-7-8-15-29-23)24(26(5,6)33-34-25(2,3)4)19(20)14-13-18-10-9-11-22(28)31-18/h18-21,23-24H,7-16,34H2,1-6H3
InChIKeyCUDJUSOCQPVNIO-UHFFFAOYSA-N
MW498.73 g/mol
LogP4.44
Rot. Bonds9

About [3-(2-tert-butylsilyloxypropan-2-yl)-4-(oxan-2-yloxy)-2-[2-(6-oxooxan-2-yl)ethyl]cyclopentyl] acetate

[3-(2-tert-butylsilyloxypropan-2-yl)-4-(oxan-2-yloxy)-2-[2-(6-oxooxan-2-yl)ethyl]cyclopentyl] acetate (PubChem CID 173366023) has the molecular formula C26H46O7Si and a molecular weight of 498.73 g/mol. Its IUPAC name is [3-(2-tert-butylsilyloxypropan-2-yl)-4-(oxan-2-yloxy)-2-[2-(6-oxooxan-2-yl)ethyl]cyclopentyl] acetate.

Molecular Properties

Compound Name[3-(2-tert-butylsilyloxypropan-2-yl)-4-(oxan-2-yloxy)-2-[2-(6-oxooxan-2-yl)ethyl]cyclopentyl] acetate
PubChem CID173366023
Molecular FormulaC26H46O7Si
Molecular Weight498.73 g/mol
Exact Mass498.30
IUPAC Name[3-(2-tert-butylsilyloxypropan-2-yl)-4-(oxan-2-yloxy)-2-[2-(6-oxooxan-2-yl)ethyl]cyclopentyl] acetate
SMILESCC(=O)OC1CC(OC2CCCCO2)C(C(C)(C)O[SiH2]C(C)(C)C)C1CCC1CCCC(=O)O1
InChIInChI=1S/C26H46O7Si/c1-17(27)30-20-16-21(32-23-12-7-8-15-29-23)24(26(5,6)33-34-25(2,3)4)19(20)14-13-18-10-9-11-22(28)31-18/h18-21,23-24H,7-16,34H2,1-6H3
InChIKeyCUDJUSOCQPVNIO-UHFFFAOYSA-N
XLogP4.44
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.73
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2S,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(oxan-2-yloxy)-2-[2-(6-oxooxan-2-yl)ethyl]cyclopentyl] acetate
CID 18642491
(Z)-7-[5-acetyloxy-2-(2-tert-butylsilyloxypropan-2-yl)-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 173366025
methyl 7-[2-(2-tert-butylsilyloxypropan-2-yl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]-5-hydroxyheptanoate
CID 123263619
prop-2-enyl 7-[(1R,2S,3R,5S)-2-(2-tert-butylsilyloxypropan-2-yl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 173040304
methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 11729034
2-[(2S)-7-oxooxepan-2-yl]ethyl acetate
CID 10867336
methyl 7-[(1S,2S,3S,5R)-5-acetyloxy-3-(oxan-2-yloxy)-2-(3-oxopropyl)cyclopentyl]heptanoate
CID 22806362
methyl 7-[(1R,2S,3R,5S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 24875831
7-[(1R,2S,3R,5S)-5-acetyloxy-2-[(1R)-1-dimethylsilyloxy-2,2-dimethylpropyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid
CID 123651935
6-(2-chloroethyl)-4-(oxan-2-yloxy)oxan-2-one
CID 123260317
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
(3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate;(3S,3aR,6R,6aR)-6-(oxan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;[(3R,3aR,6S,6aR)-3-(oxan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate
CID 161034005

Frequently Asked Questions

What is the IUPAC name of [3-(2-tert-butylsilyloxypropan-2-yl)-4-(oxan-2-yloxy)-2-[2-(6-oxooxan-2-yl)ethyl]cyclopentyl] acetate?
The IUPAC name of [3-(2-tert-butylsilyloxypropan-2-yl)-4-(oxan-2-yloxy)-2-[2-(6-oxooxan-2-yl)ethyl]cyclopentyl] acetate (CID 173366023) is [3-(2-tert-butylsilyloxypropan-2-yl)-4-(oxan-2-yloxy)-2-[2-(6-oxooxan-2-yl)ethyl]cyclopentyl] acetate.
What is the SMILES notation for [3-(2-tert-butylsilyloxypropan-2-yl)-4-(oxan-2-yloxy)-2-[2-(6-oxooxan-2-yl)ethyl]cyclopentyl] acetate?
The canonical SMILES for [3-(2-tert-butylsilyloxypropan-2-yl)-4-(oxan-2-yloxy)-2-[2-(6-oxooxan-2-yl)ethyl]cyclopentyl] acetate is CC(=O)OC1CC(OC2CCCCO2)C(C(C)(C)O[SiH2]C(C)(C)C)C1CCC1CCCC(=O)O1.
What is the InChIKey of [3-(2-tert-butylsilyloxypropan-2-yl)-4-(oxan-2-yloxy)-2-[2-(6-oxooxan-2-yl)ethyl]cyclopentyl] acetate?
The InChIKey is CUDJUSOCQPVNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O7Si/c1-17(27)30-20-16-21(32-23-12-7-8-15-29-23)24(26(5,6)33-34-25(2,3)4)19(20)14-13-18-10-9-11-22(28)31-18/h18-21,23-24H,7-16,34H2,1-6H3.
What are the key properties of [3-(2-tert-butylsilyloxypropan-2-yl)-4-(oxan-2-yloxy)-2-[2-(6-oxooxan-2-yl)ethyl]cyclopentyl] acetate?
[3-(2-tert-butylsilyloxypropan-2-yl)-4-(oxan-2-yloxy)-2-[2-(6-oxooxan-2-yl)ethyl]cyclopentyl] acetate has a molecular weight of 498.73 g/mol, XLogP of 4.44, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-tert-butylsilyloxypropan-2-yl)-4-(oxan-2-yloxy)-2-[2-(6-oxooxan-2-yl)ethyl]cyclopentyl] acetate is sourced from PubChem (CID 173366023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).