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

C18H34O6Si — CID 14486011

IUPACmethyl 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
SMILESCOC(=O)C[C@@]1(C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2OC(C)(C)O[C@H]2[C@@H]1O
InChIInChI=1S/C18H34O6Si/c1-16(2,3)25(8,9)24-15-13-12(22-17(4,5)23-13)14(20)18(15,6)10-11(19)21-7/h12-15,20H,10H2,1-9H3/t12-,13+,14+,15-,18-/m1/s1
InChIKeyJKUHOSIBTVAZHC-SUKQMUEJSA-N
MW374.55 g/mol
LogP2.84
Rot. Bonds4

About 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

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 (PubChem CID 14486011) has the molecular formula C18H34O6Si and a molecular weight of 374.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID14486011
Molecular FormulaC18H34O6Si
Molecular Weight374.55 g/mol
Exact Mass374.21
IUPAC Namemethyl 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
SMILESCOC(=O)C[C@@]1(C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2OC(C)(C)O[C@H]2[C@@H]1O
InChIInChI=1S/C18H34O6Si/c1-16(2,3)25(8,9)24-15-13-12(22-17(4,5)23-13)14(20)18(15,6)10-11(19)21-7/h12-15,20H,10H2,1-9H3/t12-,13+,14+,15-,18-/m1/s1
InChIKeyJKUHOSIBTVAZHC-SUKQMUEJSA-N
XLogP2.84
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.55
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 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
methyl 2-[(3aR,4S,6R,6aS)-4,6-dihydroxy-2,2,5-trimethyl-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-yl]acetate
CID 368369
Methyl 2-(4,6-dihydroxy-2,2,5-trimethyl-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-yl)acetate
CID 494956
Mibogipekoevkl-zxzzcxtasa-
CID 21574821
(3aR,4S,5R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 69723557
8-[2-[Tert-butyl(dimethyl)silyl]oxyethyl]-1,4-dioxaspiro[4.4]nonane-8-carboxylic acid
CID 141401710
methyl 2-[(3aR,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate
CID 10082566
methyl 2-[(3aS,4S,6R,6aR)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate
CID 10421370
methyl 2-[(3aR,4R,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate
CID 10466387
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
ethyl 2-[(3aR,4S,5R,6S,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-formyloxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate
CID 11047708

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C[C@@]1(C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2OC(C)(C)O[C@H]2[C@@H]1O.
What is the InChIKey of 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?
The InChIKey is JKUHOSIBTVAZHC-SUKQMUEJSA-N. The full InChI is InChI=1S/C18H34O6Si/c1-16(2,3)25(8,9)24-15-13-12(22-17(4,5)23-13)14(20)18(15,6)10-11(19)21-7/h12-15,20H,10H2,1-9H3/t12-,13+,14+,15-,18-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 374.55 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 14486011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).