(1-acetyloxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl) 3-acetyloxy-2-hydroxy-2-methylbutanoate

C24H36O8 — CID 75110993

IUPAC(1-acetyloxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl) 3-acetyloxy-2-hydroxy-2-methylbutanoate
SMILESCC(=O)OC(C)C(C)(O)C(=O)OC1CCC2(C)CC(=O)C(=C(C)C)CC2C1(C)OC(C)=O
InChIInChI=1S/C24H36O8/c1-13(2)17-11-19-22(6,12-18(17)27)10-9-20(24(19,8)32-16(5)26)31-21(28)23(7,29)14(3)30-15(4)25/h14,19-20,29H,9-12H2,1-8H3
InChIKeyLUNCZNVVYHFMOQ-UHFFFAOYSA-N
MW452.54 g/mol
LogP3.04
Rot. Bonds5

About (1-acetyloxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl) 3-acetyloxy-2-hydroxy-2-methylbutanoate

(1-acetyloxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl) 3-acetyloxy-2-hydroxy-2-methylbutanoate (PubChem CID 75110993) has the molecular formula C24H36O8 and a molecular weight of 452.54 g/mol. Its IUPAC name is (1-acetyloxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl) 3-acetyloxy-2-hydroxy-2-methylbutanoate.

Molecular Properties

Compound Name(1-acetyloxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl) 3-acetyloxy-2-hydroxy-2-methylbutanoate
PubChem CID75110993
Molecular FormulaC24H36O8
Molecular Weight452.54 g/mol
Exact Mass452.24
IUPAC Name(1-acetyloxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl) 3-acetyloxy-2-hydroxy-2-methylbutanoate
SMILESCC(=O)OC(C)C(C)(O)C(=O)OC1CCC2(C)CC(=O)C(=C(C)C)CC2C1(C)OC(C)=O
InChIInChI=1S/C24H36O8/c1-13(2)17-11-19-22(6,12-18(17)27)10-9-20(24(19,8)32-16(5)26)31-21(28)23(7,29)14(3)30-15(4)25/h14,19-20,29H,9-12H2,1-8H3
InChIKeyLUNCZNVVYHFMOQ-UHFFFAOYSA-N
XLogP3.04
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-acetyloxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl) 3-acetyloxy-2-hydroxy-2-methylbutanoate?
The IUPAC name of (1-acetyloxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl) 3-acetyloxy-2-hydroxy-2-methylbutanoate (CID 75110993) is (1-acetyloxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl) 3-acetyloxy-2-hydroxy-2-methylbutanoate.
What is the SMILES notation for (1-acetyloxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl) 3-acetyloxy-2-hydroxy-2-methylbutanoate?
The canonical SMILES for (1-acetyloxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl) 3-acetyloxy-2-hydroxy-2-methylbutanoate is CC(=O)OC(C)C(C)(O)C(=O)OC1CCC2(C)CC(=O)C(=C(C)C)CC2C1(C)OC(C)=O.
What is the InChIKey of (1-acetyloxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl) 3-acetyloxy-2-hydroxy-2-methylbutanoate?
The InChIKey is LUNCZNVVYHFMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O8/c1-13(2)17-11-19-22(6,12-18(17)27)10-9-20(24(19,8)32-16(5)26)31-21(28)23(7,29)14(3)30-15(4)25/h14,19-20,29H,9-12H2,1-8H3.
What are the key properties of (1-acetyloxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl) 3-acetyloxy-2-hydroxy-2-methylbutanoate?
(1-acetyloxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl) 3-acetyloxy-2-hydroxy-2-methylbutanoate has a molecular weight of 452.54 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyloxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl) 3-acetyloxy-2-hydroxy-2-methylbutanoate is sourced from PubChem (CID 75110993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).