(5S,8R)-8,9,10-tris(phenylmethoxy)-7-(phenylmethoxymethyl)-1,6-dioxaspiro[4.5]decane

C37H40O6 — CID 135042341

IUPAC(5S,8R)-8,9,10-tris(phenylmethoxy)-7-(phenylmethoxymethyl)-1,6-dioxaspiro[4.5]decane
SMILESc1ccc(COCC2O[C@@]3(CCCO3)C(OCc3ccccc3)C(OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C37H40O6/c1-5-14-29(15-6-1)24-38-28-33-34(39-25-30-16-7-2-8-17-30)35(40-26-31-18-9-3-10-19-31)36(37(43-33)22-13-23-42-37)41-27-32-20-11-4-12-21-32/h1-12,14-21,33-36H,13,22-28H2/t33?,34-,35?,36?,37+/m1/s1
InChIKeyISZZXMGYDKYOLP-GBRCWNMWSA-N
MW580.72 g/mol
LogP6.86
Rot. Bonds13

About (5S,8R)-8,9,10-tris(phenylmethoxy)-7-(phenylmethoxymethyl)-1,6-dioxaspiro[4.5]decane

(5S,8R)-8,9,10-tris(phenylmethoxy)-7-(phenylmethoxymethyl)-1,6-dioxaspiro[4.5]decane (PubChem CID 135042341) has the molecular formula C37H40O6 and a molecular weight of 580.72 g/mol. Its IUPAC name is (5S,8R)-8,9,10-tris(phenylmethoxy)-7-(phenylmethoxymethyl)-1,6-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name(5S,8R)-8,9,10-tris(phenylmethoxy)-7-(phenylmethoxymethyl)-1,6-dioxaspiro[4.5]decane
PubChem CID135042341
Molecular FormulaC37H40O6
Molecular Weight580.72 g/mol
Exact Mass580.28
IUPAC Name(5S,8R)-8,9,10-tris(phenylmethoxy)-7-(phenylmethoxymethyl)-1,6-dioxaspiro[4.5]decane
SMILESc1ccc(COCC2O[C@@]3(CCCO3)C(OCc3ccccc3)C(OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C37H40O6/c1-5-14-29(15-6-1)24-38-28-33-34(39-25-30-16-7-2-8-17-30)35(40-26-31-18-9-3-10-19-31)36(37(43-33)22-13-23-42-37)41-27-32-20-11-4-12-21-32/h1-12,14-21,33-36H,13,22-28H2/t33?,34-,35?,36?,37+/m1/s1
InChIKeyISZZXMGYDKYOLP-GBRCWNMWSA-N
XLogP6.86
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.72
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5S,8R)-8,9,10-tris(phenylmethoxy)-7-(phenylmethoxymethyl)-1,6-dioxaspiro[4.5]decane?
The IUPAC name of (5S,8R)-8,9,10-tris(phenylmethoxy)-7-(phenylmethoxymethyl)-1,6-dioxaspiro[4.5]decane (CID 135042341) is (5S,8R)-8,9,10-tris(phenylmethoxy)-7-(phenylmethoxymethyl)-1,6-dioxaspiro[4.5]decane.
What is the SMILES notation for (5S,8R)-8,9,10-tris(phenylmethoxy)-7-(phenylmethoxymethyl)-1,6-dioxaspiro[4.5]decane?
The canonical SMILES for (5S,8R)-8,9,10-tris(phenylmethoxy)-7-(phenylmethoxymethyl)-1,6-dioxaspiro[4.5]decane is c1ccc(COCC2O[C@@]3(CCCO3)C(OCc3ccccc3)C(OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1.
What is the InChIKey of (5S,8R)-8,9,10-tris(phenylmethoxy)-7-(phenylmethoxymethyl)-1,6-dioxaspiro[4.5]decane?
The InChIKey is ISZZXMGYDKYOLP-GBRCWNMWSA-N. The full InChI is InChI=1S/C37H40O6/c1-5-14-29(15-6-1)24-38-28-33-34(39-25-30-16-7-2-8-17-30)35(40-26-31-18-9-3-10-19-31)36(37(43-33)22-13-23-42-37)41-27-32-20-11-4-12-21-32/h1-12,14-21,33-36H,13,22-28H2/t33?,34-,35?,36?,37+/m1/s1.
What are the key properties of (5S,8R)-8,9,10-tris(phenylmethoxy)-7-(phenylmethoxymethyl)-1,6-dioxaspiro[4.5]decane?
(5S,8R)-8,9,10-tris(phenylmethoxy)-7-(phenylmethoxymethyl)-1,6-dioxaspiro[4.5]decane has a molecular weight of 580.72 g/mol, XLogP of 6.86, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R)-8,9,10-tris(phenylmethoxy)-7-(phenylmethoxymethyl)-1,6-dioxaspiro[4.5]decane is sourced from PubChem (CID 135042341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).