(2S,4S)-6-[tert-butyl(diphenyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hexane-2,4-diol

C27H40O5Si — CID 11123563

IUPAC(2S,4S)-6-[tert-butyl(diphenyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hexane-2,4-diol
SMILESCC1(C)OC[C@H](C[C@@H](O)C[C@@H](O)CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C27H40O5Si/c1-26(2,3)33(24-12-8-6-9-13-24,25-14-10-7-11-15-25)31-17-16-21(28)18-22(29)19-23-20-30-27(4,5)32-23/h6-15,21-23,28-29H,16-20H2,1-5H3/t21-,22-,23-/m0/s1
InChIKeyWXVOOICHXANVPA-VABKMULXSA-N
MW472.70 g/mol
LogP3.61
Rot. Bonds10

About (2S,4S)-6-[tert-butyl(diphenyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hexane-2,4-diol

(2S,4S)-6-[tert-butyl(diphenyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hexane-2,4-diol (PubChem CID 11123563) has the molecular formula C27H40O5Si and a molecular weight of 472.70 g/mol. Its IUPAC name is (2S,4S)-6-[tert-butyl(diphenyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hexane-2,4-diol.

Molecular Properties

Compound Name(2S,4S)-6-[tert-butyl(diphenyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hexane-2,4-diol
PubChem CID11123563
Molecular FormulaC27H40O5Si
Molecular Weight472.70 g/mol
Exact Mass472.26
IUPAC Name(2S,4S)-6-[tert-butyl(diphenyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hexane-2,4-diol
SMILESCC1(C)OC[C@H](C[C@@H](O)C[C@@H](O)CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C27H40O5Si/c1-26(2,3)33(24-12-8-6-9-13-24,25-14-10-7-11-15-25)31-17-16-21(28)18-22(29)19-23-20-30-27(4,5)32-23/h6-15,21-23,28-29H,16-20H2,1-5H3/t21-,22-,23-/m0/s1
InChIKeyWXVOOICHXANVPA-VABKMULXSA-N
XLogP3.61
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.70
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-6-[tert-butyl(diphenyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hexane-2,4-diol?
The IUPAC name of (2S,4S)-6-[tert-butyl(diphenyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hexane-2,4-diol (CID 11123563) is (2S,4S)-6-[tert-butyl(diphenyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hexane-2,4-diol.
What is the SMILES notation for (2S,4S)-6-[tert-butyl(diphenyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hexane-2,4-diol?
The canonical SMILES for (2S,4S)-6-[tert-butyl(diphenyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hexane-2,4-diol is CC1(C)OC[C@H](C[C@@H](O)C[C@@H](O)CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1.
What is the InChIKey of (2S,4S)-6-[tert-butyl(diphenyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hexane-2,4-diol?
The InChIKey is WXVOOICHXANVPA-VABKMULXSA-N. The full InChI is InChI=1S/C27H40O5Si/c1-26(2,3)33(24-12-8-6-9-13-24,25-14-10-7-11-15-25)31-17-16-21(28)18-22(29)19-23-20-30-27(4,5)32-23/h6-15,21-23,28-29H,16-20H2,1-5H3/t21-,22-,23-/m0/s1.
What are the key properties of (2S,4S)-6-[tert-butyl(diphenyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hexane-2,4-diol?
(2S,4S)-6-[tert-butyl(diphenyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hexane-2,4-diol has a molecular weight of 472.70 g/mol, XLogP of 3.61, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-6-[tert-butyl(diphenyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hexane-2,4-diol is sourced from PubChem (CID 11123563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).