1-[(2S,4S,4aR,8aS)-4,7-dimethyl-3,4,4a,5,6,8a-hexahydro-2H-chromen-2-yl]propan-2-one

C14H22O2 — CID 170989132

IUPAC1-[(2S,4S,4aR,8aS)-4,7-dimethyl-3,4,4a,5,6,8a-hexahydro-2H-chromen-2-yl]propan-2-one
SMILESCC(=O)C[C@@H]1C[C@H](C)[C@H]2CCC(C)=C[C@H]2O1
InChIInChI=1S/C14H22O2/c1-9-4-5-13-10(2)7-12(8-11(3)15)16-14(13)6-9/h6,10,12-14H,4-5,7-8H2,1-3H3/t10-,12-,13+,14+/m0/s1
InChIKeyWFHUYNZUMKXTEA-SCUASFONSA-N
MW222.33 g/mol
LogP3.12
Rot. Bonds2

About 1-[(2S,4S,4aR,8aS)-4,7-dimethyl-3,4,4a,5,6,8a-hexahydro-2H-chromen-2-yl]propan-2-one

1-[(2S,4S,4aR,8aS)-4,7-dimethyl-3,4,4a,5,6,8a-hexahydro-2H-chromen-2-yl]propan-2-one (PubChem CID 170989132) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-[(2S,4S,4aR,8aS)-4,7-dimethyl-3,4,4a,5,6,8a-hexahydro-2H-chromen-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[(2S,4S,4aR,8aS)-4,7-dimethyl-3,4,4a,5,6,8a-hexahydro-2H-chromen-2-yl]propan-2-one
PubChem CID170989132
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name1-[(2S,4S,4aR,8aS)-4,7-dimethyl-3,4,4a,5,6,8a-hexahydro-2H-chromen-2-yl]propan-2-one
SMILESCC(=O)C[C@@H]1C[C@H](C)[C@H]2CCC(C)=C[C@H]2O1
InChIInChI=1S/C14H22O2/c1-9-4-5-13-10(2)7-12(8-11(3)15)16-14(13)6-9/h6,10,12-14H,4-5,7-8H2,1-3H3/t10-,12-,13+,14+/m0/s1
InChIKeyWFHUYNZUMKXTEA-SCUASFONSA-N
XLogP3.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S,4aR,8aS)-4,7-dimethyl-3,4,4a,5,6,8a-hexahydro-2H-chromen-2-yl]propan-2-one?
The IUPAC name of 1-[(2S,4S,4aR,8aS)-4,7-dimethyl-3,4,4a,5,6,8a-hexahydro-2H-chromen-2-yl]propan-2-one (CID 170989132) is 1-[(2S,4S,4aR,8aS)-4,7-dimethyl-3,4,4a,5,6,8a-hexahydro-2H-chromen-2-yl]propan-2-one.
What is the SMILES notation for 1-[(2S,4S,4aR,8aS)-4,7-dimethyl-3,4,4a,5,6,8a-hexahydro-2H-chromen-2-yl]propan-2-one?
The canonical SMILES for 1-[(2S,4S,4aR,8aS)-4,7-dimethyl-3,4,4a,5,6,8a-hexahydro-2H-chromen-2-yl]propan-2-one is CC(=O)C[C@@H]1C[C@H](C)[C@H]2CCC(C)=C[C@H]2O1.
What is the InChIKey of 1-[(2S,4S,4aR,8aS)-4,7-dimethyl-3,4,4a,5,6,8a-hexahydro-2H-chromen-2-yl]propan-2-one?
The InChIKey is WFHUYNZUMKXTEA-SCUASFONSA-N. The full InChI is InChI=1S/C14H22O2/c1-9-4-5-13-10(2)7-12(8-11(3)15)16-14(13)6-9/h6,10,12-14H,4-5,7-8H2,1-3H3/t10-,12-,13+,14+/m0/s1.
What are the key properties of 1-[(2S,4S,4aR,8aS)-4,7-dimethyl-3,4,4a,5,6,8a-hexahydro-2H-chromen-2-yl]propan-2-one?
1-[(2S,4S,4aR,8aS)-4,7-dimethyl-3,4,4a,5,6,8a-hexahydro-2H-chromen-2-yl]propan-2-one has a molecular weight of 222.33 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S,4aR,8aS)-4,7-dimethyl-3,4,4a,5,6,8a-hexahydro-2H-chromen-2-yl]propan-2-one is sourced from PubChem (CID 170989132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).