(3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(2S,3Z)-5-methylhexa-3,5-dien-2-yl]oxan-2-one

C20H36O3Si — CID 59891867

IUPAC(3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(2S,3Z)-5-methylhexa-3,5-dien-2-yl]oxan-2-one
SMILESC=C(C)/C=C\[C@H](C)[C@H]1OC(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C
InChIInChI=1S/C20H36O3Si/c1-13(2)11-12-14(3)17-15(4)18(16(5)19(21)22-17)23-24(9,10)20(6,7)8/h11-12,14-18H,1H2,2-10H3/b12-11-/t14-,15+,16+,17+,18-/m0/s1
InChIKeyBAGFJZHRYFCNDW-ICIRROTNSA-N
MW352.59 g/mol
LogP5.34
Rot. Bonds5

About (3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(2S,3Z)-5-methylhexa-3,5-dien-2-yl]oxan-2-one

(3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(2S,3Z)-5-methylhexa-3,5-dien-2-yl]oxan-2-one (PubChem CID 59891867) has the molecular formula C20H36O3Si and a molecular weight of 352.59 g/mol. Its IUPAC name is (3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(2S,3Z)-5-methylhexa-3,5-dien-2-yl]oxan-2-one.

Molecular Properties

Compound Name(3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(2S,3Z)-5-methylhexa-3,5-dien-2-yl]oxan-2-one
PubChem CID59891867
Molecular FormulaC20H36O3Si
Molecular Weight352.59 g/mol
Exact Mass352.24
IUPAC Name(3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(2S,3Z)-5-methylhexa-3,5-dien-2-yl]oxan-2-one
SMILESC=C(C)/C=C\[C@H](C)[C@H]1OC(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C
InChIInChI=1S/C20H36O3Si/c1-13(2)11-12-14(3)17-15(4)18(16(5)19(21)22-17)23-24(9,10)20(6,7)8/h11-12,14-18H,1H2,2-10H3/b12-11-/t14-,15+,16+,17+,18-/m0/s1
InChIKeyBAGFJZHRYFCNDW-ICIRROTNSA-N
XLogP5.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.59
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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1-[(2S,3R,6S)-6-prop-2-enyl-2-[2-tri(propan-2-yl)silyloxyethyl]oxan-3-yl]ethanone
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ethyl 2-[(2R,5S,6S)-6-[(2E,4E,6S,8E,10S,11R,12R)-12-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-6,8,10-trimethyltrideca-2,4,8-trien-2-yl]-5-methyloxan-2-yl]acetate
CID 56590591

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(2S,3Z)-5-methylhexa-3,5-dien-2-yl]oxan-2-one?
The IUPAC name of (3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(2S,3Z)-5-methylhexa-3,5-dien-2-yl]oxan-2-one (CID 59891867) is (3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(2S,3Z)-5-methylhexa-3,5-dien-2-yl]oxan-2-one.
What is the SMILES notation for (3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(2S,3Z)-5-methylhexa-3,5-dien-2-yl]oxan-2-one?
The canonical SMILES for (3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(2S,3Z)-5-methylhexa-3,5-dien-2-yl]oxan-2-one is C=C(C)/C=C\[C@H](C)[C@H]1OC(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C.
What is the InChIKey of (3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(2S,3Z)-5-methylhexa-3,5-dien-2-yl]oxan-2-one?
The InChIKey is BAGFJZHRYFCNDW-ICIRROTNSA-N. The full InChI is InChI=1S/C20H36O3Si/c1-13(2)11-12-14(3)17-15(4)18(16(5)19(21)22-17)23-24(9,10)20(6,7)8/h11-12,14-18H,1H2,2-10H3/b12-11-/t14-,15+,16+,17+,18-/m0/s1.
What are the key properties of (3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(2S,3Z)-5-methylhexa-3,5-dien-2-yl]oxan-2-one?
(3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(2S,3Z)-5-methylhexa-3,5-dien-2-yl]oxan-2-one has a molecular weight of 352.59 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(2S,3Z)-5-methylhexa-3,5-dien-2-yl]oxan-2-one is sourced from PubChem (CID 59891867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).