methyl (2S)-2-[(3aR,4R,5S,6S,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]-2-(1-hydroxycyclohexyl)acetate

C23H42O7Si — CID 10917499

IUPACmethyl (2S)-2-[(3aR,4R,5S,6S,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]-2-(1-hydroxycyclohexyl)acetate
SMILESCOC(=O)[C@@H]([C@H]1[C@H](O)[C@H]2OC(C)(C)O[C@H]2[C@@H]1O[Si](C)(C)C(C)(C)C)C1(O)CCCCC1
InChIInChI=1S/C23H42O7Si/c1-21(2,3)31(7,8)30-17-14(16(24)18-19(17)29-22(4,5)28-18)15(20(25)27-6)23(26)12-10-9-11-13-23/h14-19,24,26H,9-13H2,1-8H3/t14-,15+,16-,17+,18+,19-/m0/s1
InChIKeyQOTCYHXBEUXCCQ-FYFSBDKLSA-N
MW458.67 g/mol
LogP3.37
Rot. Bonds5

About methyl (2S)-2-[(3aR,4R,5S,6S,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]-2-(1-hydroxycyclohexyl)acetate

methyl (2S)-2-[(3aR,4R,5S,6S,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]-2-(1-hydroxycyclohexyl)acetate (PubChem CID 10917499) has the molecular formula C23H42O7Si and a molecular weight of 458.67 g/mol. Its IUPAC name is methyl (2S)-2-[(3aR,4R,5S,6S,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]-2-(1-hydroxycyclohexyl)acetate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3aR,4R,5S,6S,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]-2-(1-hydroxycyclohexyl)acetate
PubChem CID10917499
Molecular FormulaC23H42O7Si
Molecular Weight458.67 g/mol
Exact Mass458.27
IUPAC Namemethyl (2S)-2-[(3aR,4R,5S,6S,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]-2-(1-hydroxycyclohexyl)acetate
SMILESCOC(=O)[C@@H]([C@H]1[C@H](O)[C@H]2OC(C)(C)O[C@H]2[C@@H]1O[Si](C)(C)C(C)(C)C)C1(O)CCCCC1
InChIInChI=1S/C23H42O7Si/c1-21(2,3)31(7,8)30-17-14(16(24)18-19(17)29-22(4,5)28-18)15(20(25)27-6)23(26)12-10-9-11-13-23/h14-19,24,26H,9-13H2,1-8H3/t14-,15+,16-,17+,18+,19-/m0/s1
InChIKeyQOTCYHXBEUXCCQ-FYFSBDKLSA-N
XLogP3.37
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.67
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[(3aR,4R,5S,6S,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]-2-(1-hydroxycyclohexyl)acetate with MolForge

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Related Compounds

(3aS,4R,6R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-methyl-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 11161980
methyl (2R,3S)-2-[(3aR,4R,5S,6S,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]-3-cyclohexyl-3-hydroxypropanoate
CID 11733426
ethyl (4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2,2,3a-trimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4-carboxylate
CID 134832334
tert-butyl (2R,5S,7S,8S)-5-[tert-butyl(dimethyl)silyl]oxy-2,7-dihydroxy-2,6-dimethyl-10-oxabicyclo[5.2.1]decane-8-carboxylate
CID 135013981
tert-butyl (1S,2R,5S,7S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-2,7-dihydroxy-2,6-dimethyl-10-oxabicyclo[5.2.1]decane-8-carboxylate
CID 135014219
ethyl (3aR,4S,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-2-oxo-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4-carboxylate
CID 135017519
Methyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-6-hydroxy-2-methoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-2-[3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2-fluoroacetate
CID 11505385
(3aR,5R,6aS)-4-[3-hydroxy-10-[hydroxy(dimethyl)silyl]-10-methylundecyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 68017990
7-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxycyclopentyl]heptanoic acid
CID 71181796
2-[[(3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl]-3-[tert-butyl(dimethyl)silyl]oxyoctanoic acid
CID 10530543
(3aS,5S,6R,6aR)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-5,6a-diethyl-6-hydroxy-3,6-dihydrofuro[3,2-b]furan-2-one
CID 11178273
ethyl 3-[(2R,3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyloxan-2-yl]-3-hydroxypropanoate
CID 11328309

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3aR,4R,5S,6S,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]-2-(1-hydroxycyclohexyl)acetate?
The IUPAC name of methyl (2S)-2-[(3aR,4R,5S,6S,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]-2-(1-hydroxycyclohexyl)acetate (CID 10917499) is methyl (2S)-2-[(3aR,4R,5S,6S,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]-2-(1-hydroxycyclohexyl)acetate.
What is the SMILES notation for methyl (2S)-2-[(3aR,4R,5S,6S,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]-2-(1-hydroxycyclohexyl)acetate?
The canonical SMILES for methyl (2S)-2-[(3aR,4R,5S,6S,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]-2-(1-hydroxycyclohexyl)acetate is COC(=O)[C@@H]([C@H]1[C@H](O)[C@H]2OC(C)(C)O[C@H]2[C@@H]1O[Si](C)(C)C(C)(C)C)C1(O)CCCCC1.
What is the InChIKey of methyl (2S)-2-[(3aR,4R,5S,6S,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]-2-(1-hydroxycyclohexyl)acetate?
The InChIKey is QOTCYHXBEUXCCQ-FYFSBDKLSA-N. The full InChI is InChI=1S/C23H42O7Si/c1-21(2,3)31(7,8)30-17-14(16(24)18-19(17)29-22(4,5)28-18)15(20(25)27-6)23(26)12-10-9-11-13-23/h14-19,24,26H,9-13H2,1-8H3/t14-,15+,16-,17+,18+,19-/m0/s1.
What are the key properties of methyl (2S)-2-[(3aR,4R,5S,6S,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]-2-(1-hydroxycyclohexyl)acetate?
methyl (2S)-2-[(3aR,4R,5S,6S,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]-2-(1-hydroxycyclohexyl)acetate has a molecular weight of 458.67 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3aR,4R,5S,6S,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]-2-(1-hydroxycyclohexyl)acetate is sourced from PubChem (CID 10917499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).