(3S)-4-[(2R,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-hydroxybutyl]oxan-2-yl]butane-1,3-diol

C29H44O5Si — CID 139249748

IUPAC(3S)-4-[(2R,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-hydroxybutyl]oxan-2-yl]butane-1,3-diol
SMILESCC(C)(C)[Si](O[C@@H](CCO)C[C@@H]1CCC[C@H](C[C@@H](O)CCO)O1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H44O5Si/c1-29(2,3)35(27-13-6-4-7-14-27,28-15-8-5-9-16-28)34-26(18-20-31)22-25-12-10-11-24(33-25)21-23(32)17-19-30/h4-9,13-16,23-26,30-32H,10-12,17-22H2,1-3H3/t23-,24+,25-,26-/m0/s1
InChIKeyAYSQEKDGNSLTCB-QYOOZWMWSA-N
MW500.75 g/mol
LogP3.78
Rot. Bonds12

About (3S)-4-[(2R,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-hydroxybutyl]oxan-2-yl]butane-1,3-diol

(3S)-4-[(2R,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-hydroxybutyl]oxan-2-yl]butane-1,3-diol (PubChem CID 139249748) has the molecular formula C29H44O5Si and a molecular weight of 500.75 g/mol. Its IUPAC name is (3S)-4-[(2R,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-hydroxybutyl]oxan-2-yl]butane-1,3-diol.

Molecular Properties

Compound Name(3S)-4-[(2R,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-hydroxybutyl]oxan-2-yl]butane-1,3-diol
PubChem CID139249748
Molecular FormulaC29H44O5Si
Molecular Weight500.75 g/mol
Exact Mass500.30
IUPAC Name(3S)-4-[(2R,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-hydroxybutyl]oxan-2-yl]butane-1,3-diol
SMILESCC(C)(C)[Si](O[C@@H](CCO)C[C@@H]1CCC[C@H](C[C@@H](O)CCO)O1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H44O5Si/c1-29(2,3)35(27-13-6-4-7-14-27,28-15-8-5-9-16-28)34-26(18-20-31)22-25-12-10-11-24(33-25)21-23(32)17-19-30/h4-9,13-16,23-26,30-32H,10-12,17-22H2,1-3H3/t23-,24+,25-,26-/m0/s1
InChIKeyAYSQEKDGNSLTCB-QYOOZWMWSA-N
XLogP3.78
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.75
LogP ≤ 53.78
H-Bond Donors ≤ 53
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 (3S)-4-[(2R,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-hydroxybutyl]oxan-2-yl]butane-1,3-diol?
The IUPAC name of (3S)-4-[(2R,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-hydroxybutyl]oxan-2-yl]butane-1,3-diol (CID 139249748) is (3S)-4-[(2R,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-hydroxybutyl]oxan-2-yl]butane-1,3-diol.
What is the SMILES notation for (3S)-4-[(2R,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-hydroxybutyl]oxan-2-yl]butane-1,3-diol?
The canonical SMILES for (3S)-4-[(2R,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-hydroxybutyl]oxan-2-yl]butane-1,3-diol is CC(C)(C)[Si](O[C@@H](CCO)C[C@@H]1CCC[C@H](C[C@@H](O)CCO)O1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3S)-4-[(2R,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-hydroxybutyl]oxan-2-yl]butane-1,3-diol?
The InChIKey is AYSQEKDGNSLTCB-QYOOZWMWSA-N. The full InChI is InChI=1S/C29H44O5Si/c1-29(2,3)35(27-13-6-4-7-14-27,28-15-8-5-9-16-28)34-26(18-20-31)22-25-12-10-11-24(33-25)21-23(32)17-19-30/h4-9,13-16,23-26,30-32H,10-12,17-22H2,1-3H3/t23-,24+,25-,26-/m0/s1.
What are the key properties of (3S)-4-[(2R,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-hydroxybutyl]oxan-2-yl]butane-1,3-diol?
(3S)-4-[(2R,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-hydroxybutyl]oxan-2-yl]butane-1,3-diol has a molecular weight of 500.75 g/mol, XLogP of 3.78, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(2R,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-hydroxybutyl]oxan-2-yl]butane-1,3-diol is sourced from PubChem (CID 139249748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).