7-(2-hydroxyethyl)-4,7-dimethyl-4,4a,5,6,8,8a-hexahydro-3H-chromen-2-one

C13H22O3 — CID 146182288

IUPAC7-(2-hydroxyethyl)-4,7-dimethyl-4,4a,5,6,8,8a-hexahydro-3H-chromen-2-one
SMILESCC1CC(=O)OC2CC(C)(CCO)CCC12
InChIInChI=1S/C13H22O3/c1-9-7-12(15)16-11-8-13(2,5-6-14)4-3-10(9)11/h9-11,14H,3-8H2,1-2H3
InChIKeyZMEVRCDPVOVDSQ-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.13
Rot. Bonds2

About 7-(2-hydroxyethyl)-4,7-dimethyl-4,4a,5,6,8,8a-hexahydro-3H-chromen-2-one

7-(2-hydroxyethyl)-4,7-dimethyl-4,4a,5,6,8,8a-hexahydro-3H-chromen-2-one (PubChem CID 146182288) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 7-(2-hydroxyethyl)-4,7-dimethyl-4,4a,5,6,8,8a-hexahydro-3H-chromen-2-one.

Molecular Properties

Compound Name7-(2-hydroxyethyl)-4,7-dimethyl-4,4a,5,6,8,8a-hexahydro-3H-chromen-2-one
PubChem CID146182288
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name7-(2-hydroxyethyl)-4,7-dimethyl-4,4a,5,6,8,8a-hexahydro-3H-chromen-2-one
SMILESCC1CC(=O)OC2CC(C)(CCO)CCC12
InChIInChI=1S/C13H22O3/c1-9-7-12(15)16-11-8-13(2,5-6-14)4-3-10(9)11/h9-11,14H,3-8H2,1-2H3
InChIKeyZMEVRCDPVOVDSQ-UHFFFAOYSA-N
XLogP2.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(2-hydroxyethyl)-4,7-dimethyl-4,4a,5,6,8,8a-hexahydro-3H-chromen-2-one?
The IUPAC name of 7-(2-hydroxyethyl)-4,7-dimethyl-4,4a,5,6,8,8a-hexahydro-3H-chromen-2-one (CID 146182288) is 7-(2-hydroxyethyl)-4,7-dimethyl-4,4a,5,6,8,8a-hexahydro-3H-chromen-2-one.
What is the SMILES notation for 7-(2-hydroxyethyl)-4,7-dimethyl-4,4a,5,6,8,8a-hexahydro-3H-chromen-2-one?
The canonical SMILES for 7-(2-hydroxyethyl)-4,7-dimethyl-4,4a,5,6,8,8a-hexahydro-3H-chromen-2-one is CC1CC(=O)OC2CC(C)(CCO)CCC12.
What is the InChIKey of 7-(2-hydroxyethyl)-4,7-dimethyl-4,4a,5,6,8,8a-hexahydro-3H-chromen-2-one?
The InChIKey is ZMEVRCDPVOVDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-9-7-12(15)16-11-8-13(2,5-6-14)4-3-10(9)11/h9-11,14H,3-8H2,1-2H3.
What are the key properties of 7-(2-hydroxyethyl)-4,7-dimethyl-4,4a,5,6,8,8a-hexahydro-3H-chromen-2-one?
7-(2-hydroxyethyl)-4,7-dimethyl-4,4a,5,6,8,8a-hexahydro-3H-chromen-2-one has a molecular weight of 226.32 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-hydroxyethyl)-4,7-dimethyl-4,4a,5,6,8,8a-hexahydro-3H-chromen-2-one is sourced from PubChem (CID 146182288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).