1-[(4R,5R,6S)-4,5,6-trimethyl-2,3,4,5,7,8-hexahydrochromen-6-yl]ethanone

C14H22O2 — CID 24827355

IUPAC1-[(4R,5R,6S)-4,5,6-trimethyl-2,3,4,5,7,8-hexahydrochromen-6-yl]ethanone
SMILESCC(=O)[C@@]1(C)CCC2=C([C@H](C)CCO2)[C@H]1C
InChIInChI=1S/C14H22O2/c1-9-6-8-16-12-5-7-14(4,11(3)15)10(2)13(9)12/h9-10H,5-8H2,1-4H3/t9-,10-,14+/m1/s1
InChIKeyNCJRJUMPAAIYGX-RULNRJAQSA-N
MW222.33 g/mol
LogP3.32
Rot. Bonds1

About 1-[(4R,5R,6S)-4,5,6-trimethyl-2,3,4,5,7,8-hexahydrochromen-6-yl]ethanone

1-[(4R,5R,6S)-4,5,6-trimethyl-2,3,4,5,7,8-hexahydrochromen-6-yl]ethanone (PubChem CID 24827355) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-[(4R,5R,6S)-4,5,6-trimethyl-2,3,4,5,7,8-hexahydrochromen-6-yl]ethanone.

Molecular Properties

Compound Name1-[(4R,5R,6S)-4,5,6-trimethyl-2,3,4,5,7,8-hexahydrochromen-6-yl]ethanone
PubChem CID24827355
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name1-[(4R,5R,6S)-4,5,6-trimethyl-2,3,4,5,7,8-hexahydrochromen-6-yl]ethanone
SMILESCC(=O)[C@@]1(C)CCC2=C([C@H](C)CCO2)[C@H]1C
InChIInChI=1S/C14H22O2/c1-9-6-8-16-12-5-7-14(4,11(3)15)10(2)13(9)12/h9-10H,5-8H2,1-4H3/t9-,10-,14+/m1/s1
InChIKeyNCJRJUMPAAIYGX-RULNRJAQSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R,5R,6S)-4,5,6-trimethyl-2,3,4,5,7,8-hexahydrochromen-6-yl]ethanone?
The IUPAC name of 1-[(4R,5R,6S)-4,5,6-trimethyl-2,3,4,5,7,8-hexahydrochromen-6-yl]ethanone (CID 24827355) is 1-[(4R,5R,6S)-4,5,6-trimethyl-2,3,4,5,7,8-hexahydrochromen-6-yl]ethanone.
What is the SMILES notation for 1-[(4R,5R,6S)-4,5,6-trimethyl-2,3,4,5,7,8-hexahydrochromen-6-yl]ethanone?
The canonical SMILES for 1-[(4R,5R,6S)-4,5,6-trimethyl-2,3,4,5,7,8-hexahydrochromen-6-yl]ethanone is CC(=O)[C@@]1(C)CCC2=C([C@H](C)CCO2)[C@H]1C.
What is the InChIKey of 1-[(4R,5R,6S)-4,5,6-trimethyl-2,3,4,5,7,8-hexahydrochromen-6-yl]ethanone?
The InChIKey is NCJRJUMPAAIYGX-RULNRJAQSA-N. The full InChI is InChI=1S/C14H22O2/c1-9-6-8-16-12-5-7-14(4,11(3)15)10(2)13(9)12/h9-10H,5-8H2,1-4H3/t9-,10-,14+/m1/s1.
What are the key properties of 1-[(4R,5R,6S)-4,5,6-trimethyl-2,3,4,5,7,8-hexahydrochromen-6-yl]ethanone?
1-[(4R,5R,6S)-4,5,6-trimethyl-2,3,4,5,7,8-hexahydrochromen-6-yl]ethanone has a molecular weight of 222.33 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,5R,6S)-4,5,6-trimethyl-2,3,4,5,7,8-hexahydrochromen-6-yl]ethanone is sourced from PubChem (CID 24827355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).