(E,2R,3S,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-2,3-bis(phenylmethoxy)oct-6-en-4-ol

C30H46O6Si — CID 10052739

IUPAC(E,2R,3S,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-2,3-bis(phenylmethoxy)oct-6-en-4-ol
SMILESC/C=C/[C@@H](OCOC)[C@@H](O)[C@H](OCc1ccccc1)[C@@H](CO[Si](C)(C)C(C)(C)C)OCc1ccccc1
InChIInChI=1S/C30H46O6Si/c1-8-15-26(35-23-32-5)28(31)29(34-21-25-18-13-10-14-19-25)27(22-36-37(6,7)30(2,3)4)33-20-24-16-11-9-12-17-24/h8-19,26-29,31H,20-23H2,1-7H3/b15-8+/t26-,27-,28-,29-/m1/s1
InChIKeyQVBNOJGSRVBDJV-BYGPQVOPSA-N
MW530.78 g/mol
LogP6.11
Rot. Bonds16

About (E,2R,3S,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-2,3-bis(phenylmethoxy)oct-6-en-4-ol

(E,2R,3S,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-2,3-bis(phenylmethoxy)oct-6-en-4-ol (PubChem CID 10052739) has the molecular formula C30H46O6Si and a molecular weight of 530.78 g/mol. Its IUPAC name is (E,2R,3S,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-2,3-bis(phenylmethoxy)oct-6-en-4-ol.

Molecular Properties

Compound Name(E,2R,3S,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-2,3-bis(phenylmethoxy)oct-6-en-4-ol
PubChem CID10052739
Molecular FormulaC30H46O6Si
Molecular Weight530.78 g/mol
Exact Mass530.31
IUPAC Name(E,2R,3S,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-2,3-bis(phenylmethoxy)oct-6-en-4-ol
SMILESC/C=C/[C@@H](OCOC)[C@@H](O)[C@H](OCc1ccccc1)[C@@H](CO[Si](C)(C)C(C)(C)C)OCc1ccccc1
InChIInChI=1S/C30H46O6Si/c1-8-15-26(35-23-32-5)28(31)29(34-21-25-18-13-10-14-19-25)27(22-36-37(6,7)30(2,3)4)33-20-24-16-11-9-12-17-24/h8-19,26-29,31H,20-23H2,1-7H3/b15-8+/t26-,27-,28-,29-/m1/s1
InChIKeyQVBNOJGSRVBDJV-BYGPQVOPSA-N
XLogP6.11
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.78
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,2R,3S,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-2,3-bis(phenylmethoxy)oct-6-en-4-ol?
The IUPAC name of (E,2R,3S,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-2,3-bis(phenylmethoxy)oct-6-en-4-ol (CID 10052739) is (E,2R,3S,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-2,3-bis(phenylmethoxy)oct-6-en-4-ol.
What is the SMILES notation for (E,2R,3S,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-2,3-bis(phenylmethoxy)oct-6-en-4-ol?
The canonical SMILES for (E,2R,3S,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-2,3-bis(phenylmethoxy)oct-6-en-4-ol is C/C=C/[C@@H](OCOC)[C@@H](O)[C@H](OCc1ccccc1)[C@@H](CO[Si](C)(C)C(C)(C)C)OCc1ccccc1.
What is the InChIKey of (E,2R,3S,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-2,3-bis(phenylmethoxy)oct-6-en-4-ol?
The InChIKey is QVBNOJGSRVBDJV-BYGPQVOPSA-N. The full InChI is InChI=1S/C30H46O6Si/c1-8-15-26(35-23-32-5)28(31)29(34-21-25-18-13-10-14-19-25)27(22-36-37(6,7)30(2,3)4)33-20-24-16-11-9-12-17-24/h8-19,26-29,31H,20-23H2,1-7H3/b15-8+/t26-,27-,28-,29-/m1/s1.
What are the key properties of (E,2R,3S,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-2,3-bis(phenylmethoxy)oct-6-en-4-ol?
(E,2R,3S,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-2,3-bis(phenylmethoxy)oct-6-en-4-ol has a molecular weight of 530.78 g/mol, XLogP of 6.11, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,3S,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-2,3-bis(phenylmethoxy)oct-6-en-4-ol is sourced from PubChem (CID 10052739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).