(1S,4S,5S,7Z,9R,10S,12R)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-13-oxabicyclo[7.3.1]tridec-7-ene-4,5-diol

C24H48O5Si2 — CID 10479958

IUPAC(1S,4S,5S,7Z,9R,10S,12R)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-13-oxabicyclo[7.3.1]tridec-7-ene-4,5-diol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2CC[C@H](O)[C@@H](O)C/C=C\[C@H]1O2
InChIInChI=1S/C24H48O5Si2/c1-23(2,3)30(7,8)28-21-16-22(29-31(9,10)24(4,5)6)20-15-14-18(26)17(25)12-11-13-19(21)27-20/h11,13,17-22,25-26H,12,14-16H2,1-10H3/b13-11-/t17-,18-,19+,20-,21-,22+/m0/s1
InChIKeyUSVHEFSPJLUFDA-QIFYJZRTSA-N
MW472.82 g/mol
LogP5.39
Rot. Bonds4

About (1S,4S,5S,7Z,9R,10S,12R)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-13-oxabicyclo[7.3.1]tridec-7-ene-4,5-diol

(1S,4S,5S,7Z,9R,10S,12R)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-13-oxabicyclo[7.3.1]tridec-7-ene-4,5-diol (PubChem CID 10479958) has the molecular formula C24H48O5Si2 and a molecular weight of 472.82 g/mol. Its IUPAC name is (1S,4S,5S,7Z,9R,10S,12R)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-13-oxabicyclo[7.3.1]tridec-7-ene-4,5-diol.

Molecular Properties

Compound Name(1S,4S,5S,7Z,9R,10S,12R)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-13-oxabicyclo[7.3.1]tridec-7-ene-4,5-diol
PubChem CID10479958
Molecular FormulaC24H48O5Si2
Molecular Weight472.82 g/mol
Exact Mass472.30
IUPAC Name(1S,4S,5S,7Z,9R,10S,12R)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-13-oxabicyclo[7.3.1]tridec-7-ene-4,5-diol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2CC[C@H](O)[C@@H](O)C/C=C\[C@H]1O2
InChIInChI=1S/C24H48O5Si2/c1-23(2,3)30(7,8)28-21-16-22(29-31(9,10)24(4,5)6)20-15-14-18(26)17(25)12-11-13-19(21)27-20/h11,13,17-22,25-26H,12,14-16H2,1-10H3/b13-11-/t17-,18-,19+,20-,21-,22+/m0/s1
InChIKeyUSVHEFSPJLUFDA-QIFYJZRTSA-N
XLogP5.39
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.82
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,4S,5S,7Z,9R,10S,12R)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-13-oxabicyclo[7.3.1]tridec-7-ene-4,5-diol with MolForge

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Related Compounds

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(1S,2R,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]oct-6-ene-2,3-diol
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(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]ethanol
CID 60088525
(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-prop-1-enyloxan-2-yl]ethanol
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(2S,3S,4S,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2-(3-hydroxypropyl)oxan-3-ol
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(2S,3S,4S,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2-prop-2-enyloxan-3-ol
CID 140867325

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5S,7Z,9R,10S,12R)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-13-oxabicyclo[7.3.1]tridec-7-ene-4,5-diol?
The IUPAC name of (1S,4S,5S,7Z,9R,10S,12R)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-13-oxabicyclo[7.3.1]tridec-7-ene-4,5-diol (CID 10479958) is (1S,4S,5S,7Z,9R,10S,12R)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-13-oxabicyclo[7.3.1]tridec-7-ene-4,5-diol.
What is the SMILES notation for (1S,4S,5S,7Z,9R,10S,12R)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-13-oxabicyclo[7.3.1]tridec-7-ene-4,5-diol?
The canonical SMILES for (1S,4S,5S,7Z,9R,10S,12R)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-13-oxabicyclo[7.3.1]tridec-7-ene-4,5-diol is CC(C)(C)[Si](C)(C)O[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2CC[C@H](O)[C@@H](O)C/C=C\[C@H]1O2.
What is the InChIKey of (1S,4S,5S,7Z,9R,10S,12R)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-13-oxabicyclo[7.3.1]tridec-7-ene-4,5-diol?
The InChIKey is USVHEFSPJLUFDA-QIFYJZRTSA-N. The full InChI is InChI=1S/C24H48O5Si2/c1-23(2,3)30(7,8)28-21-16-22(29-31(9,10)24(4,5)6)20-15-14-18(26)17(25)12-11-13-19(21)27-20/h11,13,17-22,25-26H,12,14-16H2,1-10H3/b13-11-/t17-,18-,19+,20-,21-,22+/m0/s1.
What are the key properties of (1S,4S,5S,7Z,9R,10S,12R)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-13-oxabicyclo[7.3.1]tridec-7-ene-4,5-diol?
(1S,4S,5S,7Z,9R,10S,12R)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-13-oxabicyclo[7.3.1]tridec-7-ene-4,5-diol has a molecular weight of 472.82 g/mol, XLogP of 5.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5S,7Z,9R,10S,12R)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-13-oxabicyclo[7.3.1]tridec-7-ene-4,5-diol is sourced from PubChem (CID 10479958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).