(2S,5R)-2-(1-adamantyloxy)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

C44H50O6 — CID 135030345

IUPAC(2S,5R)-2-(1-adamantyloxy)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESc1ccc(COCC2O[C@@H](OC34CC5CC(CC(C5)C3)C4)C(OCc3ccccc3)C(OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C44H50O6/c1-5-13-32(14-6-1)27-45-31-39-40(46-28-33-15-7-2-8-16-33)41(47-29-34-17-9-3-10-18-34)42(48-30-35-19-11-4-12-20-35)43(49-39)50-44-24-36-21-37(25-44)23-38(22-36)26-44/h1-20,36-43H,21-31H2/t36?,37?,38?,39?,40-,41?,42?,43+,44?/m1/s1
InChIKeyARSXFHWAVPYIDC-ZISXHYCYSA-N
MW674.88 g/mol
LogP8.67
Rot. Bonds15

About (2S,5R)-2-(1-adamantyloxy)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

(2S,5R)-2-(1-adamantyloxy)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (PubChem CID 135030345) has the molecular formula C44H50O6 and a molecular weight of 674.88 g/mol. Its IUPAC name is (2S,5R)-2-(1-adamantyloxy)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.

Molecular Properties

Compound Name(2S,5R)-2-(1-adamantyloxy)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
PubChem CID135030345
Molecular FormulaC44H50O6
Molecular Weight674.88 g/mol
Exact Mass674.36
IUPAC Name(2S,5R)-2-(1-adamantyloxy)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESc1ccc(COCC2O[C@@H](OC34CC5CC(CC(C5)C3)C4)C(OCc3ccccc3)C(OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C44H50O6/c1-5-13-32(14-6-1)27-45-31-39-40(46-28-33-15-7-2-8-16-33)41(47-29-34-17-9-3-10-18-34)42(48-30-35-19-11-4-12-20-35)43(49-39)50-44-24-36-21-37(25-44)23-38(22-36)26-44/h1-20,36-43H,21-31H2/t36?,37?,38?,39?,40-,41?,42?,43+,44?/m1/s1
InChIKeyARSXFHWAVPYIDC-ZISXHYCYSA-N
XLogP8.67
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.88
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-(1-adamantyloxy)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The IUPAC name of (2S,5R)-2-(1-adamantyloxy)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (CID 135030345) is (2S,5R)-2-(1-adamantyloxy)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.
What is the SMILES notation for (2S,5R)-2-(1-adamantyloxy)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The canonical SMILES for (2S,5R)-2-(1-adamantyloxy)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is c1ccc(COCC2O[C@@H](OC34CC5CC(CC(C5)C3)C4)C(OCc3ccccc3)C(OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1.
What is the InChIKey of (2S,5R)-2-(1-adamantyloxy)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The InChIKey is ARSXFHWAVPYIDC-ZISXHYCYSA-N. The full InChI is InChI=1S/C44H50O6/c1-5-13-32(14-6-1)27-45-31-39-40(46-28-33-15-7-2-8-16-33)41(47-29-34-17-9-3-10-18-34)42(48-30-35-19-11-4-12-20-35)43(49-39)50-44-24-36-21-37(25-44)23-38(22-36)26-44/h1-20,36-43H,21-31H2/t36?,37?,38?,39?,40-,41?,42?,43+,44?/m1/s1.
What are the key properties of (2S,5R)-2-(1-adamantyloxy)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
(2S,5R)-2-(1-adamantyloxy)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane has a molecular weight of 674.88 g/mol, XLogP of 8.67, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-(1-adamantyloxy)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is sourced from PubChem (CID 135030345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).