[(1S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)cyclohexyl] acetate

C19H36O5Si — CID 10872406

IUPAC[(1S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)cyclohexyl] acetate
SMILESCC(=O)O[C@H]1C[C@@H](OC2CCCCO2)C[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C19H36O5Si/c1-14(20)22-15-11-16(23-18-9-7-8-10-21-18)13-17(12-15)24-25(5,6)19(2,3)4/h15-18H,7-13H2,1-6H3/t15-,16+,17-,18?/m0/s1
InChIKeyZBJILLGVFALJHA-KTGAGVNESA-N
MW372.58 g/mol
LogP4.40
Rot. Bonds5

About [(1S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)cyclohexyl] acetate

[(1S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)cyclohexyl] acetate (PubChem CID 10872406) has the molecular formula C19H36O5Si and a molecular weight of 372.58 g/mol. Its IUPAC name is [(1S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)cyclohexyl] acetate.

Molecular Properties

Compound Name[(1S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)cyclohexyl] acetate
PubChem CID10872406
Molecular FormulaC19H36O5Si
Molecular Weight372.58 g/mol
Exact Mass372.23
IUPAC Name[(1S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)cyclohexyl] acetate
SMILESCC(=O)O[C@H]1C[C@@H](OC2CCCCO2)C[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C19H36O5Si/c1-14(20)22-15-11-16(23-18-9-7-8-10-21-18)13-17(12-15)24-25(5,6)19(2,3)4/h15-18H,7-13H2,1-6H3/t15-,16+,17-,18?/m0/s1
InChIKeyZBJILLGVFALJHA-KTGAGVNESA-N
XLogP4.40
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.58
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3S,6S)-3-methyl-6-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]oxan-2-yl] acetate
CID 11773168
6-[2-(tert-Butyldimethylsilanyloxy)ethyl]-5-(2-methoxyethoxymethoxy)tetrahydropyran-2-yl acetate
CID 46894693
6-O-tert-Butyldimethylsilyl-2,3,4-tri-O-acetyl-alpha-D-glucopyranosyl-(1A(R)1)-2,3,4,6-tetra-O-acetyl-alpha-D-glucopyranoside
CID 49873674
[(3R,4S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] propanoate
CID 134867142
[(6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl] acetate
CID 139257645
(4S,6S)-6-((2S,4S)-2,4-bis(Methoxymethoxy)pentyl)-4-((tert-butyldimethylsilyl)oxy)tetrahydro-2H-pyran-2-yl acetate
CID 145864776
TBDMS(-7)2,4,6-deoxy-a-D-eryHept1Ac3Me
CID 145945200
TBDMS(-6)Gal2Ac3Ac4Ac(b1-4)a-Man1Ac2Ac3Ac6Ac
CID 11181794
Qtmopnnkkfvitk-ziagygmssa-
CID 23245526
(1S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)cyclohexan-1-ol
CID 9973937
[(1R,3S)-3-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl] acetate
CID 10314601
tert-butyl-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)cyclohexyl]oxy-dimethylsilane
CID 10873951

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)cyclohexyl] acetate?
The IUPAC name of [(1S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)cyclohexyl] acetate (CID 10872406) is [(1S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)cyclohexyl] acetate.
What is the SMILES notation for [(1S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)cyclohexyl] acetate?
The canonical SMILES for [(1S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)cyclohexyl] acetate is CC(=O)O[C@H]1C[C@@H](OC2CCCCO2)C[C@@H](O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of [(1S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)cyclohexyl] acetate?
The InChIKey is ZBJILLGVFALJHA-KTGAGVNESA-N. The full InChI is InChI=1S/C19H36O5Si/c1-14(20)22-15-11-16(23-18-9-7-8-10-21-18)13-17(12-15)24-25(5,6)19(2,3)4/h15-18H,7-13H2,1-6H3/t15-,16+,17-,18?/m0/s1.
What are the key properties of [(1S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)cyclohexyl] acetate?
[(1S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)cyclohexyl] acetate has a molecular weight of 372.58 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)cyclohexyl] acetate is sourced from PubChem (CID 10872406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).