(4R,5S,6S)-2,2-ditert-butyl-4-[(2R,3Z)-hexa-3,5-dien-2-yl]-5-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]-1,3,2-dioxasilinane

C28H46O3Si — CID 11037853

IUPAC(4R,5S,6S)-2,2-ditert-butyl-4-[(2R,3Z)-hexa-3,5-dien-2-yl]-5-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]-1,3,2-dioxasilinane
SMILESC=C/C=C\[C@@H](C)[C@H]1O[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]([C@H](C)COCc2ccccc2)[C@H]1C
InChIInChI=1S/C28H46O3Si/c1-11-12-16-21(2)25-23(4)26(22(3)19-29-20-24-17-14-13-15-18-24)31-32(30-25,27(5,6)7)28(8,9)10/h11-18,21-23,25-26H,1,19-20H2,2-10H3/b16-12-/t21-,22-,23+,25-,26+/m1/s1
InChIKeyGCHIMPXWXSDMPJ-NMSPWPMOSA-N
MW458.76 g/mol
LogP7.68
Rot. Bonds8

About (4R,5S,6S)-2,2-ditert-butyl-4-[(2R,3Z)-hexa-3,5-dien-2-yl]-5-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]-1,3,2-dioxasilinane

(4R,5S,6S)-2,2-ditert-butyl-4-[(2R,3Z)-hexa-3,5-dien-2-yl]-5-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]-1,3,2-dioxasilinane (PubChem CID 11037853) has the molecular formula C28H46O3Si and a molecular weight of 458.76 g/mol. Its IUPAC name is (4R,5S,6S)-2,2-ditert-butyl-4-[(2R,3Z)-hexa-3,5-dien-2-yl]-5-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]-1,3,2-dioxasilinane.

Molecular Properties

Compound Name(4R,5S,6S)-2,2-ditert-butyl-4-[(2R,3Z)-hexa-3,5-dien-2-yl]-5-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]-1,3,2-dioxasilinane
PubChem CID11037853
Molecular FormulaC28H46O3Si
Molecular Weight458.76 g/mol
Exact Mass458.32
IUPAC Name(4R,5S,6S)-2,2-ditert-butyl-4-[(2R,3Z)-hexa-3,5-dien-2-yl]-5-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]-1,3,2-dioxasilinane
SMILESC=C/C=C\[C@@H](C)[C@H]1O[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]([C@H](C)COCc2ccccc2)[C@H]1C
InChIInChI=1S/C28H46O3Si/c1-11-12-16-21(2)25-23(4)26(22(3)19-29-20-24-17-14-13-15-18-24)31-32(30-25,27(5,6)7)28(8,9)10/h11-18,21-23,25-26H,1,19-20H2,2-10H3/b16-12-/t21-,22-,23+,25-,26+/m1/s1
InChIKeyGCHIMPXWXSDMPJ-NMSPWPMOSA-N
XLogP7.68
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.76
LogP ≤ 57.68
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'}

Analyze (4R,5S,6S)-2,2-ditert-butyl-4-[(2R,3Z)-hexa-3,5-dien-2-yl]-5-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]-1,3,2-dioxasilinane with MolForge

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Related Compounds

2H-Pyran, tetrahydro-4-methyl-2-phenyl-, (2R,4S)-rel-
CID 15640305
tetrahydro-4-methyl-2-phenyl-2H-pyran
CID 3024003
2H-Pyran, tetrahydro-4-methyl-2-phenyl-, (2R,4R)-rel-
CID 15640306
(2R,3R)-2-heptyl-5-phenylmethoxypentane-1,3-diol
CID 46200964
(2R,3R)-2-octyl-5-phenylmethoxypentane-1,3-diol
CID 46229532
(4R,5R)-2,2-dimethyl-5-octyl-4-(2-phenylmethoxyethyl)-1,3-dioxane
CID 46229558
(R)-[(3R,5S,6S)-5-[(E)-non-2-enyl]-6-phenyloxan-3-yl]-phenylmethanol
CID 71817676
Rknomymtxrfasb-kszliroesa-
CID 10947637
2H-Pyran-2-ol, 6-(1,1-dimethylethyl)dimethylsilyloxymethyltetrahydro-3-methoxy-5-(phenylmethoxy)-2-(2-propenyl)-, 2R-(2alpha,3beta,5beta,6alpha)-
CID 90469872
(R)-4-Benzyloxy-2-methylbutyl tert-butyldiphenylsilyl ether
CID 23727942
triethyl-[2-[(2R,4S)-2-(4-fluorophenyl)oxan-4-yl]ethynyl]silane
CID 102126070
Tert-butyl-(1-fluoro-5-phenylmethoxypentan-2-yl)oxy-diphenylsilane
CID 138975568

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-2,2-ditert-butyl-4-[(2R,3Z)-hexa-3,5-dien-2-yl]-5-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]-1,3,2-dioxasilinane?
The IUPAC name of (4R,5S,6S)-2,2-ditert-butyl-4-[(2R,3Z)-hexa-3,5-dien-2-yl]-5-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]-1,3,2-dioxasilinane (CID 11037853) is (4R,5S,6S)-2,2-ditert-butyl-4-[(2R,3Z)-hexa-3,5-dien-2-yl]-5-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]-1,3,2-dioxasilinane.
What is the SMILES notation for (4R,5S,6S)-2,2-ditert-butyl-4-[(2R,3Z)-hexa-3,5-dien-2-yl]-5-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]-1,3,2-dioxasilinane?
The canonical SMILES for (4R,5S,6S)-2,2-ditert-butyl-4-[(2R,3Z)-hexa-3,5-dien-2-yl]-5-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]-1,3,2-dioxasilinane is C=C/C=C\[C@@H](C)[C@H]1O[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]([C@H](C)COCc2ccccc2)[C@H]1C.
What is the InChIKey of (4R,5S,6S)-2,2-ditert-butyl-4-[(2R,3Z)-hexa-3,5-dien-2-yl]-5-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]-1,3,2-dioxasilinane?
The InChIKey is GCHIMPXWXSDMPJ-NMSPWPMOSA-N. The full InChI is InChI=1S/C28H46O3Si/c1-11-12-16-21(2)25-23(4)26(22(3)19-29-20-24-17-14-13-15-18-24)31-32(30-25,27(5,6)7)28(8,9)10/h11-18,21-23,25-26H,1,19-20H2,2-10H3/b16-12-/t21-,22-,23+,25-,26+/m1/s1.
What are the key properties of (4R,5S,6S)-2,2-ditert-butyl-4-[(2R,3Z)-hexa-3,5-dien-2-yl]-5-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]-1,3,2-dioxasilinane?
(4R,5S,6S)-2,2-ditert-butyl-4-[(2R,3Z)-hexa-3,5-dien-2-yl]-5-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]-1,3,2-dioxasilinane has a molecular weight of 458.76 g/mol, XLogP of 7.68, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S)-2,2-ditert-butyl-4-[(2R,3Z)-hexa-3,5-dien-2-yl]-5-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]-1,3,2-dioxasilinane is sourced from PubChem (CID 11037853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).