(4aS,8aR)-2-tert-butyl-4a,5,6,7,8,8a-hexahydrochromen-4-one

C13H20O2 — CID 23258288

IUPAC(4aS,8aR)-2-tert-butyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCC(C)(C)C1=CC(=O)[C@H]2CCCC[C@H]2O1
InChIInChI=1S/C13H20O2/c1-13(2,3)12-8-10(14)9-6-4-5-7-11(9)15-12/h8-9,11H,4-7H2,1-3H3/t9-,11-/m1/s1
InChIKeyRZUPSGBAWLBBRL-MWLCHTKSSA-N
MW208.30 g/mol
LogP3.07
Rot. Bonds

About (4aS,8aR)-2-tert-butyl-4a,5,6,7,8,8a-hexahydrochromen-4-one

(4aS,8aR)-2-tert-butyl-4a,5,6,7,8,8a-hexahydrochromen-4-one (PubChem CID 23258288) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (4aS,8aR)-2-tert-butyl-4a,5,6,7,8,8a-hexahydrochromen-4-one.

Molecular Properties

Compound Name(4aS,8aR)-2-tert-butyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
PubChem CID23258288
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(4aS,8aR)-2-tert-butyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCC(C)(C)C1=CC(=O)[C@H]2CCCC[C@H]2O1
InChIInChI=1S/C13H20O2/c1-13(2,3)12-8-10(14)9-6-4-5-7-11(9)15-12/h8-9,11H,4-7H2,1-3H3/t9-,11-/m1/s1
InChIKeyRZUPSGBAWLBBRL-MWLCHTKSSA-N
XLogP3.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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9-cyclohexyl-5,6,7,8,8a,10a-hexahydroxanthen-3-one
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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-2-tert-butyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The IUPAC name of (4aS,8aR)-2-tert-butyl-4a,5,6,7,8,8a-hexahydrochromen-4-one (CID 23258288) is (4aS,8aR)-2-tert-butyl-4a,5,6,7,8,8a-hexahydrochromen-4-one.
What is the SMILES notation for (4aS,8aR)-2-tert-butyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The canonical SMILES for (4aS,8aR)-2-tert-butyl-4a,5,6,7,8,8a-hexahydrochromen-4-one is CC(C)(C)C1=CC(=O)[C@H]2CCCC[C@H]2O1.
What is the InChIKey of (4aS,8aR)-2-tert-butyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The InChIKey is RZUPSGBAWLBBRL-MWLCHTKSSA-N. The full InChI is InChI=1S/C13H20O2/c1-13(2,3)12-8-10(14)9-6-4-5-7-11(9)15-12/h8-9,11H,4-7H2,1-3H3/t9-,11-/m1/s1.
What are the key properties of (4aS,8aR)-2-tert-butyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
(4aS,8aR)-2-tert-butyl-4a,5,6,7,8,8a-hexahydrochromen-4-one has a molecular weight of 208.30 g/mol, XLogP of 3.07, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-2-tert-butyl-4a,5,6,7,8,8a-hexahydrochromen-4-one is sourced from PubChem (CID 23258288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).