(7S,8R)-8-tert-butyl-1,4-dioxaspiro[4.5]decan-7-ol

C12H22O3 — CID 121001600

IUPAC(7S,8R)-8-tert-butyl-1,4-dioxaspiro[4.5]decan-7-ol
SMILESCC(C)(C)[C@H]1CCC2(C[C@@H]1O)OCCO2
InChIInChI=1S/C12H22O3/c1-11(2,3)9-4-5-12(8-10(9)13)14-6-7-15-12/h9-10,13H,4-8H2,1-3H3/t9-,10-/m0/s1
InChIKeyDANGHOBVXDTABS-UWVGGRQHSA-N
MW214.30 g/mol
LogP1.94
Rot. Bonds

About (7S,8R)-8-tert-butyl-1,4-dioxaspiro[4.5]decan-7-ol

(7S,8R)-8-tert-butyl-1,4-dioxaspiro[4.5]decan-7-ol (PubChem CID 121001600) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is (7S,8R)-8-tert-butyl-1,4-dioxaspiro[4.5]decan-7-ol.

Molecular Properties

Compound Name(7S,8R)-8-tert-butyl-1,4-dioxaspiro[4.5]decan-7-ol
PubChem CID121001600
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name(7S,8R)-8-tert-butyl-1,4-dioxaspiro[4.5]decan-7-ol
SMILESCC(C)(C)[C@H]1CCC2(C[C@@H]1O)OCCO2
InChIInChI=1S/C12H22O3/c1-11(2,3)9-4-5-12(8-10(9)13)14-6-7-15-12/h9-10,13H,4-8H2,1-3H3/t9-,10-/m0/s1
InChIKeyDANGHOBVXDTABS-UWVGGRQHSA-N
XLogP1.94
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7S,8R)-8-tert-butyl-1,4-dioxaspiro[4.5]decan-7-ol?
The IUPAC name of (7S,8R)-8-tert-butyl-1,4-dioxaspiro[4.5]decan-7-ol (CID 121001600) is (7S,8R)-8-tert-butyl-1,4-dioxaspiro[4.5]decan-7-ol.
What is the SMILES notation for (7S,8R)-8-tert-butyl-1,4-dioxaspiro[4.5]decan-7-ol?
The canonical SMILES for (7S,8R)-8-tert-butyl-1,4-dioxaspiro[4.5]decan-7-ol is CC(C)(C)[C@H]1CCC2(C[C@@H]1O)OCCO2.
What is the InChIKey of (7S,8R)-8-tert-butyl-1,4-dioxaspiro[4.5]decan-7-ol?
The InChIKey is DANGHOBVXDTABS-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H22O3/c1-11(2,3)9-4-5-12(8-10(9)13)14-6-7-15-12/h9-10,13H,4-8H2,1-3H3/t9-,10-/m0/s1.
What are the key properties of (7S,8R)-8-tert-butyl-1,4-dioxaspiro[4.5]decan-7-ol?
(7S,8R)-8-tert-butyl-1,4-dioxaspiro[4.5]decan-7-ol has a molecular weight of 214.30 g/mol, XLogP of 1.94, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8R)-8-tert-butyl-1,4-dioxaspiro[4.5]decan-7-ol is sourced from PubChem (CID 121001600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).