(1R)-1-[(1R,2R,3S,4S)-3-[(1R)-1-hydroxypentyl]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-5-tri(propan-2-yl)silyloxyhexan-1-ol

C26H50O4Si — CID 11004941

IUPAC(1R)-1-[(1R,2R,3S,4S)-3-[(1R)-1-hydroxypentyl]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-5-tri(propan-2-yl)silyloxyhexan-1-ol
SMILESCCCC[C@@H](O)[C@@H]1[C@H]([C@H](O)CCCC(C)O[Si](C(C)C)(C(C)C)C(C)C)[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C26H50O4Si/c1-9-10-13-21(27)25-23-15-16-24(29-23)26(25)22(28)14-11-12-20(8)30-31(17(2)3,18(4)5)19(6)7/h15-28H,9-14H2,1-8H3/t20?,21-,22-,23+,24-,25+,26-/m1/s1
InChIKeyHHJKMOJGZQCUOL-PSXBWSETSA-N
MW454.77 g/mol
LogP6.22
Rot. Bonds14

About (1R)-1-[(1R,2R,3S,4S)-3-[(1R)-1-hydroxypentyl]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-5-tri(propan-2-yl)silyloxyhexan-1-ol

(1R)-1-[(1R,2R,3S,4S)-3-[(1R)-1-hydroxypentyl]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-5-tri(propan-2-yl)silyloxyhexan-1-ol (PubChem CID 11004941) has the molecular formula C26H50O4Si and a molecular weight of 454.77 g/mol. Its IUPAC name is (1R)-1-[(1R,2R,3S,4S)-3-[(1R)-1-hydroxypentyl]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-5-tri(propan-2-yl)silyloxyhexan-1-ol.

Molecular Properties

Compound Name(1R)-1-[(1R,2R,3S,4S)-3-[(1R)-1-hydroxypentyl]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-5-tri(propan-2-yl)silyloxyhexan-1-ol
PubChem CID11004941
Molecular FormulaC26H50O4Si
Molecular Weight454.77 g/mol
Exact Mass454.35
IUPAC Name(1R)-1-[(1R,2R,3S,4S)-3-[(1R)-1-hydroxypentyl]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-5-tri(propan-2-yl)silyloxyhexan-1-ol
SMILESCCCC[C@@H](O)[C@@H]1[C@H]([C@H](O)CCCC(C)O[Si](C(C)C)(C(C)C)C(C)C)[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C26H50O4Si/c1-9-10-13-21(27)25-23-15-16-24(29-23)26(25)22(28)14-11-12-20(8)30-31(17(2)3,18(4)5)19(6)7/h15-28H,9-14H2,1-8H3/t20?,21-,22-,23+,24-,25+,26-/m1/s1
InChIKeyHHJKMOJGZQCUOL-PSXBWSETSA-N
XLogP6.22
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.77
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(1R,2R,3S,4S)-3-[(1R)-1-hydroxypentyl]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-5-tri(propan-2-yl)silyloxyhexan-1-ol?
The IUPAC name of (1R)-1-[(1R,2R,3S,4S)-3-[(1R)-1-hydroxypentyl]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-5-tri(propan-2-yl)silyloxyhexan-1-ol (CID 11004941) is (1R)-1-[(1R,2R,3S,4S)-3-[(1R)-1-hydroxypentyl]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-5-tri(propan-2-yl)silyloxyhexan-1-ol.
What is the SMILES notation for (1R)-1-[(1R,2R,3S,4S)-3-[(1R)-1-hydroxypentyl]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-5-tri(propan-2-yl)silyloxyhexan-1-ol?
The canonical SMILES for (1R)-1-[(1R,2R,3S,4S)-3-[(1R)-1-hydroxypentyl]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-5-tri(propan-2-yl)silyloxyhexan-1-ol is CCCC[C@@H](O)[C@@H]1[C@H]([C@H](O)CCCC(C)O[Si](C(C)C)(C(C)C)C(C)C)[C@H]2C=C[C@@H]1O2.
What is the InChIKey of (1R)-1-[(1R,2R,3S,4S)-3-[(1R)-1-hydroxypentyl]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-5-tri(propan-2-yl)silyloxyhexan-1-ol?
The InChIKey is HHJKMOJGZQCUOL-PSXBWSETSA-N. The full InChI is InChI=1S/C26H50O4Si/c1-9-10-13-21(27)25-23-15-16-24(29-23)26(25)22(28)14-11-12-20(8)30-31(17(2)3,18(4)5)19(6)7/h15-28H,9-14H2,1-8H3/t20?,21-,22-,23+,24-,25+,26-/m1/s1.
What are the key properties of (1R)-1-[(1R,2R,3S,4S)-3-[(1R)-1-hydroxypentyl]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-5-tri(propan-2-yl)silyloxyhexan-1-ol?
(1R)-1-[(1R,2R,3S,4S)-3-[(1R)-1-hydroxypentyl]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-5-tri(propan-2-yl)silyloxyhexan-1-ol has a molecular weight of 454.77 g/mol, XLogP of 6.22, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(1R,2R,3S,4S)-3-[(1R)-1-hydroxypentyl]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-5-tri(propan-2-yl)silyloxyhexan-1-ol is sourced from PubChem (CID 11004941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).