[(1R)-6-(2-hydroxypropan-2-yl)-3-methylcyclohex-2-en-1-yl] 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate

C20H28O7 — CID 146407828

IUPAC[(1R)-6-(2-hydroxypropan-2-yl)-3-methylcyclohex-2-en-1-yl] 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate
SMILESCC1=C[C@@H](OC(=O)CC(=O)CC2=CC(=O)OC(C)(C)O2)C(C(C)(C)O)CC1
InChIInChI=1S/C20H28O7/c1-12-6-7-15(19(2,3)24)16(8-12)25-17(22)10-13(21)9-14-11-18(23)27-20(4,5)26-14/h8,11,15-16,24H,6-7,9-10H2,1-5H3/t15?,16-/m1/s1
InChIKeyKLGUDSIDYVXPOV-OEMAIJDKSA-N
MW380.44 g/mol
LogP2.57
Rot. Bonds6

About [(1R)-6-(2-hydroxypropan-2-yl)-3-methylcyclohex-2-en-1-yl] 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate

[(1R)-6-(2-hydroxypropan-2-yl)-3-methylcyclohex-2-en-1-yl] 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate (PubChem CID 146407828) has the molecular formula C20H28O7 and a molecular weight of 380.44 g/mol. Its IUPAC name is [(1R)-6-(2-hydroxypropan-2-yl)-3-methylcyclohex-2-en-1-yl] 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate.

Molecular Properties

Compound Name[(1R)-6-(2-hydroxypropan-2-yl)-3-methylcyclohex-2-en-1-yl] 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate
PubChem CID146407828
Molecular FormulaC20H28O7
Molecular Weight380.44 g/mol
Exact Mass380.18
IUPAC Name[(1R)-6-(2-hydroxypropan-2-yl)-3-methylcyclohex-2-en-1-yl] 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate
SMILESCC1=C[C@@H](OC(=O)CC(=O)CC2=CC(=O)OC(C)(C)O2)C(C(C)(C)O)CC1
InChIInChI=1S/C20H28O7/c1-12-6-7-15(19(2,3)24)16(8-12)25-17(22)10-13(21)9-14-11-18(23)27-20(4,5)26-14/h8,11,15-16,24H,6-7,9-10H2,1-5H3/t15?,16-/m1/s1
InChIKeyKLGUDSIDYVXPOV-OEMAIJDKSA-N
XLogP2.57
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-6-(2-hydroxypropan-2-yl)-3-methylcyclohex-2-en-1-yl] 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate?
The IUPAC name of [(1R)-6-(2-hydroxypropan-2-yl)-3-methylcyclohex-2-en-1-yl] 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate (CID 146407828) is [(1R)-6-(2-hydroxypropan-2-yl)-3-methylcyclohex-2-en-1-yl] 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate.
What is the SMILES notation for [(1R)-6-(2-hydroxypropan-2-yl)-3-methylcyclohex-2-en-1-yl] 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate?
The canonical SMILES for [(1R)-6-(2-hydroxypropan-2-yl)-3-methylcyclohex-2-en-1-yl] 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate is CC1=C[C@@H](OC(=O)CC(=O)CC2=CC(=O)OC(C)(C)O2)C(C(C)(C)O)CC1.
What is the InChIKey of [(1R)-6-(2-hydroxypropan-2-yl)-3-methylcyclohex-2-en-1-yl] 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate?
The InChIKey is KLGUDSIDYVXPOV-OEMAIJDKSA-N. The full InChI is InChI=1S/C20H28O7/c1-12-6-7-15(19(2,3)24)16(8-12)25-17(22)10-13(21)9-14-11-18(23)27-20(4,5)26-14/h8,11,15-16,24H,6-7,9-10H2,1-5H3/t15?,16-/m1/s1.
What are the key properties of [(1R)-6-(2-hydroxypropan-2-yl)-3-methylcyclohex-2-en-1-yl] 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate?
[(1R)-6-(2-hydroxypropan-2-yl)-3-methylcyclohex-2-en-1-yl] 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate has a molecular weight of 380.44 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-6-(2-hydroxypropan-2-yl)-3-methylcyclohex-2-en-1-yl] 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate is sourced from PubChem (CID 146407828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).