(8aR)-4a-ethyl-2,8,8-trimethyl-2,3,4,5,6,8a-hexahydrochromen-7-one

C14H24O2 — CID 135272616

IUPAC(8aR)-4a-ethyl-2,8,8-trimethyl-2,3,4,5,6,8a-hexahydrochromen-7-one
SMILESCCC12CCC(=O)C(C)(C)[C@@H]1OC(C)CC2
InChIInChI=1S/C14H24O2/c1-5-14-8-6-10(2)16-12(14)13(3,4)11(15)7-9-14/h10,12H,5-9H2,1-4H3/t10?,12-,14?/m0/s1
InChIKeyWBCUYZLYTXHNLP-KHJSKFAYSA-N
MW224.34 g/mol
LogP3.34
Rot. Bonds1

About (8aR)-4a-ethyl-2,8,8-trimethyl-2,3,4,5,6,8a-hexahydrochromen-7-one

(8aR)-4a-ethyl-2,8,8-trimethyl-2,3,4,5,6,8a-hexahydrochromen-7-one (PubChem CID 135272616) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is (8aR)-4a-ethyl-2,8,8-trimethyl-2,3,4,5,6,8a-hexahydrochromen-7-one.

Molecular Properties

Compound Name(8aR)-4a-ethyl-2,8,8-trimethyl-2,3,4,5,6,8a-hexahydrochromen-7-one
PubChem CID135272616
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name(8aR)-4a-ethyl-2,8,8-trimethyl-2,3,4,5,6,8a-hexahydrochromen-7-one
SMILESCCC12CCC(=O)C(C)(C)[C@@H]1OC(C)CC2
InChIInChI=1S/C14H24O2/c1-5-14-8-6-10(2)16-12(14)13(3,4)11(15)7-9-14/h10,12H,5-9H2,1-4H3/t10?,12-,14?/m0/s1
InChIKeyWBCUYZLYTXHNLP-KHJSKFAYSA-N
XLogP3.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (8aR)-4a-ethyl-2,8,8-trimethyl-2,3,4,5,6,8a-hexahydrochromen-7-one?
The IUPAC name of (8aR)-4a-ethyl-2,8,8-trimethyl-2,3,4,5,6,8a-hexahydrochromen-7-one (CID 135272616) is (8aR)-4a-ethyl-2,8,8-trimethyl-2,3,4,5,6,8a-hexahydrochromen-7-one.
What is the SMILES notation for (8aR)-4a-ethyl-2,8,8-trimethyl-2,3,4,5,6,8a-hexahydrochromen-7-one?
The canonical SMILES for (8aR)-4a-ethyl-2,8,8-trimethyl-2,3,4,5,6,8a-hexahydrochromen-7-one is CCC12CCC(=O)C(C)(C)[C@@H]1OC(C)CC2.
What is the InChIKey of (8aR)-4a-ethyl-2,8,8-trimethyl-2,3,4,5,6,8a-hexahydrochromen-7-one?
The InChIKey is WBCUYZLYTXHNLP-KHJSKFAYSA-N. The full InChI is InChI=1S/C14H24O2/c1-5-14-8-6-10(2)16-12(14)13(3,4)11(15)7-9-14/h10,12H,5-9H2,1-4H3/t10?,12-,14?/m0/s1.
What are the key properties of (8aR)-4a-ethyl-2,8,8-trimethyl-2,3,4,5,6,8a-hexahydrochromen-7-one?
(8aR)-4a-ethyl-2,8,8-trimethyl-2,3,4,5,6,8a-hexahydrochromen-7-one has a molecular weight of 224.34 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-4a-ethyl-2,8,8-trimethyl-2,3,4,5,6,8a-hexahydrochromen-7-one is sourced from PubChem (CID 135272616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).