[(1S,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-5,6-dioxooxan-2-yl]ethyl]-3,7-dimethyl-6-oxo-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate

C25H34O7 — CID 67741599

IUPAC[(1S,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-5,6-dioxooxan-2-yl]ethyl]-3,7-dimethyl-6-oxo-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)O[C@H]1CC(C)=CC2=CC(=O)[C@@H](C)[C@@H](CC[C@@H]3C[C@@H](O)C(=O)C(=O)O3)[C@H]21
InChIInChI=1S/C25H34O7/c1-6-25(4,5)24(30)32-20-10-13(2)9-15-11-18(26)14(3)17(21(15)20)8-7-16-12-19(27)22(28)23(29)31-16/h9,11,14,16-17,19-21,27H,6-8,10,12H2,1-5H3/t14-,16+,17+,19+,20-,21-/m0/s1
InChIKeyADAJRKYJJQDESO-QZVSPGABSA-N
MW446.54 g/mol
LogP3.09
Rot. Bonds6

About [(1S,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-5,6-dioxooxan-2-yl]ethyl]-3,7-dimethyl-6-oxo-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate

[(1S,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-5,6-dioxooxan-2-yl]ethyl]-3,7-dimethyl-6-oxo-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate (PubChem CID 67741599) has the molecular formula C25H34O7 and a molecular weight of 446.54 g/mol. Its IUPAC name is [(1S,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-5,6-dioxooxan-2-yl]ethyl]-3,7-dimethyl-6-oxo-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[(1S,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-5,6-dioxooxan-2-yl]ethyl]-3,7-dimethyl-6-oxo-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate
PubChem CID67741599
Molecular FormulaC25H34O7
Molecular Weight446.54 g/mol
Exact Mass446.23
IUPAC Name[(1S,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-5,6-dioxooxan-2-yl]ethyl]-3,7-dimethyl-6-oxo-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)O[C@H]1CC(C)=CC2=CC(=O)[C@@H](C)[C@@H](CC[C@@H]3C[C@@H](O)C(=O)C(=O)O3)[C@H]21
InChIInChI=1S/C25H34O7/c1-6-25(4,5)24(30)32-20-10-13(2)9-15-11-18(26)14(3)17(21(15)20)8-7-16-12-19(27)22(28)23(29)31-16/h9,11,14,16-17,19-21,27H,6-8,10,12H2,1-5H3/t14-,16+,17+,19+,20-,21-/m0/s1
InChIKeyADAJRKYJJQDESO-QZVSPGABSA-N
XLogP3.09
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-5,6-dioxooxan-2-yl]ethyl]-3,7-dimethyl-6-oxo-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-5,6-dioxooxan-2-yl]ethyl]-3,7-dimethyl-6-oxo-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate?
The IUPAC name of [(1S,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-5,6-dioxooxan-2-yl]ethyl]-3,7-dimethyl-6-oxo-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate (CID 67741599) is [(1S,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-5,6-dioxooxan-2-yl]ethyl]-3,7-dimethyl-6-oxo-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [(1S,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-5,6-dioxooxan-2-yl]ethyl]-3,7-dimethyl-6-oxo-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [(1S,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-5,6-dioxooxan-2-yl]ethyl]-3,7-dimethyl-6-oxo-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)O[C@H]1CC(C)=CC2=CC(=O)[C@@H](C)[C@@H](CC[C@@H]3C[C@@H](O)C(=O)C(=O)O3)[C@H]21.
What is the InChIKey of [(1S,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-5,6-dioxooxan-2-yl]ethyl]-3,7-dimethyl-6-oxo-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate?
The InChIKey is ADAJRKYJJQDESO-QZVSPGABSA-N. The full InChI is InChI=1S/C25H34O7/c1-6-25(4,5)24(30)32-20-10-13(2)9-15-11-18(26)14(3)17(21(15)20)8-7-16-12-19(27)22(28)23(29)31-16/h9,11,14,16-17,19-21,27H,6-8,10,12H2,1-5H3/t14-,16+,17+,19+,20-,21-/m0/s1.
What are the key properties of [(1S,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-5,6-dioxooxan-2-yl]ethyl]-3,7-dimethyl-6-oxo-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate?
[(1S,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-5,6-dioxooxan-2-yl]ethyl]-3,7-dimethyl-6-oxo-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate has a molecular weight of 446.54 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-5,6-dioxooxan-2-yl]ethyl]-3,7-dimethyl-6-oxo-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 67741599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).