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

C24H44O7Si — CID 11733426

IUPACmethyl (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
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)[C@@H](O)C1CCCCC1
InChIInChI=1S/C24H44O7Si/c1-23(2,3)32(7,8)31-19-15(18(26)20-21(19)30-24(4,5)29-20)16(22(27)28-6)17(25)14-12-10-9-11-13-14/h14-21,25-26H,9-13H2,1-8H3/t15-,16+,17-,18-,19+,20+,21-/m0/s1
InChIKeyBDNRXNBEEWEDGD-LGCDCWIJSA-N
MW472.70 g/mol
LogP3.62
Rot. Bonds6

About 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

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 (PubChem CID 11733426) has the molecular formula C24H44O7Si and a molecular weight of 472.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID11733426
Molecular FormulaC24H44O7Si
Molecular Weight472.70 g/mol
Exact Mass472.29
IUPAC Namemethyl (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
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)[C@@H](O)C1CCCCC1
InChIInChI=1S/C24H44O7Si/c1-23(2,3)32(7,8)31-19-15(18(26)20-21(19)30-24(4,5)29-20)16(22(27)28-6)17(25)14-12-10-9-11-13-14/h14-21,25-26H,9-13H2,1-8H3/t15-,16+,17-,18-,19+,20+,21-/m0/s1
InChIKeyBDNRXNBEEWEDGD-LGCDCWIJSA-N
XLogP3.62
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.70
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
propan-2-yl 7-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxycyclopentyl]heptanoate
CID 173613491
methyl (2S,3R,4S)-2-[(1R)-2-[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-hydroxyethyl]-3-hydroxy-4-(methoxymethoxy)-4-[(2S)-oxiran-2-yl]butanoate
CID 10098690
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
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
(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
methyl 2-[(3aS,4S,5R,6R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,2,5-trimethyl-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-yl]acetate
CID 14486011

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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)[C@@H](O)C1CCCCC1.
What is the InChIKey of 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?
The InChIKey is BDNRXNBEEWEDGD-LGCDCWIJSA-N. The full InChI is InChI=1S/C24H44O7Si/c1-23(2,3)32(7,8)31-19-15(18(26)20-21(19)30-24(4,5)29-20)16(22(27)28-6)17(25)14-12-10-9-11-13-14/h14-21,25-26H,9-13H2,1-8H3/t15-,16+,17-,18-,19+,20+,21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 472.70 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11733426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).