(2R,4aR,8aR)-2,5,5,8a-tetramethyl-2,3,4,4a-tetrahydrochromen-8-one

C13H20O2 — CID 163068929

IUPAC(2R,4aR,8aR)-2,5,5,8a-tetramethyl-2,3,4,4a-tetrahydrochromen-8-one
SMILESC[C@@H]1CC[C@@H]2C(C)(C)C=CC(=O)[C@]2(C)O1
InChIInChI=1S/C13H20O2/c1-9-5-6-10-12(2,3)8-7-11(14)13(10,4)15-9/h7-10H,5-6H2,1-4H3/t9-,10-,13-/m1/s1
InChIKeyVHXSDDGLWSACCZ-GIPNMCIBSA-N
MW208.30 g/mol
LogP2.73
Rot. Bonds

About (2R,4aR,8aR)-2,5,5,8a-tetramethyl-2,3,4,4a-tetrahydrochromen-8-one

(2R,4aR,8aR)-2,5,5,8a-tetramethyl-2,3,4,4a-tetrahydrochromen-8-one (PubChem CID 163068929) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (2R,4aR,8aR)-2,5,5,8a-tetramethyl-2,3,4,4a-tetrahydrochromen-8-one.

Molecular Properties

Compound Name(2R,4aR,8aR)-2,5,5,8a-tetramethyl-2,3,4,4a-tetrahydrochromen-8-one
PubChem CID163068929
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(2R,4aR,8aR)-2,5,5,8a-tetramethyl-2,3,4,4a-tetrahydrochromen-8-one
SMILESC[C@@H]1CC[C@@H]2C(C)(C)C=CC(=O)[C@]2(C)O1
InChIInChI=1S/C13H20O2/c1-9-5-6-10-12(2,3)8-7-11(14)13(10,4)15-9/h7-10H,5-6H2,1-4H3/t9-,10-,13-/m1/s1
InChIKeyVHXSDDGLWSACCZ-GIPNMCIBSA-N
XLogP2.73
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 ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,5,5,8a-tetramethyl-2,3,4,4a-tetrahydrochromen-8-one
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CID 11225814
(1S,5S)-2',2',10-trimethyl-2,5',11-trioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,6'-cyclohex-3-ene]-1'-carbaldehyde
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CID 143052736
(1S,5S,5'R,6S,9R)-5'-(hydroxymethyl)-4',4',10-trimethylspiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,6'-cyclohex-2-ene]-1',2,11-trione
CID 10066205
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(1S,2S,5S,7R,8R,9S,10S,11R)-7,9,10,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-en-15-one
CID 122371389

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,8aR)-2,5,5,8a-tetramethyl-2,3,4,4a-tetrahydrochromen-8-one?
The IUPAC name of (2R,4aR,8aR)-2,5,5,8a-tetramethyl-2,3,4,4a-tetrahydrochromen-8-one (CID 163068929) is (2R,4aR,8aR)-2,5,5,8a-tetramethyl-2,3,4,4a-tetrahydrochromen-8-one.
What is the SMILES notation for (2R,4aR,8aR)-2,5,5,8a-tetramethyl-2,3,4,4a-tetrahydrochromen-8-one?
The canonical SMILES for (2R,4aR,8aR)-2,5,5,8a-tetramethyl-2,3,4,4a-tetrahydrochromen-8-one is C[C@@H]1CC[C@@H]2C(C)(C)C=CC(=O)[C@]2(C)O1.
What is the InChIKey of (2R,4aR,8aR)-2,5,5,8a-tetramethyl-2,3,4,4a-tetrahydrochromen-8-one?
The InChIKey is VHXSDDGLWSACCZ-GIPNMCIBSA-N. The full InChI is InChI=1S/C13H20O2/c1-9-5-6-10-12(2,3)8-7-11(14)13(10,4)15-9/h7-10H,5-6H2,1-4H3/t9-,10-,13-/m1/s1.
What are the key properties of (2R,4aR,8aR)-2,5,5,8a-tetramethyl-2,3,4,4a-tetrahydrochromen-8-one?
(2R,4aR,8aR)-2,5,5,8a-tetramethyl-2,3,4,4a-tetrahydrochromen-8-one has a molecular weight of 208.30 g/mol, XLogP of 2.73, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,8aR)-2,5,5,8a-tetramethyl-2,3,4,4a-tetrahydrochromen-8-one is sourced from PubChem (CID 163068929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).