[(2R,3S,4R,4aR,8aR)-3,4,8,8a-tetramethyl-6-oxo-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,4a,5-tetrahydro-1H-naphthalen-2-yl] acetate

C22H30O5 — CID 162933971

IUPAC[(2R,3S,4R,4aR,8aR)-3,4,8,8a-tetramethyl-6-oxo-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,4a,5-tetrahydro-1H-naphthalen-2-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@]2(C)C(C)=CC(=O)C[C@@H]2[C@@](C)(CCC2=CC(=O)OC2)[C@@H]1C
InChIInChI=1S/C22H30O5/c1-13-8-17(24)10-19-21(4,7-6-16-9-20(25)26-12-16)14(2)18(27-15(3)23)11-22(13,19)5/h8-9,14,18-19H,6-7,10-12H2,1-5H3/t14-,18-,19-,21+,22+/m1/s1
InChIKeyMSVYSHCEMUVDJI-HRLOXLBDSA-N
MW374.48 g/mol
LogP3.77
Rot. Bonds4

About [(2R,3S,4R,4aR,8aR)-3,4,8,8a-tetramethyl-6-oxo-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,4a,5-tetrahydro-1H-naphthalen-2-yl] acetate

[(2R,3S,4R,4aR,8aR)-3,4,8,8a-tetramethyl-6-oxo-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,4a,5-tetrahydro-1H-naphthalen-2-yl] acetate (PubChem CID 162933971) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is [(2R,3S,4R,4aR,8aR)-3,4,8,8a-tetramethyl-6-oxo-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,4a,5-tetrahydro-1H-naphthalen-2-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R,4aR,8aR)-3,4,8,8a-tetramethyl-6-oxo-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,4a,5-tetrahydro-1H-naphthalen-2-yl] acetate
PubChem CID162933971
Molecular FormulaC22H30O5
Molecular Weight374.48 g/mol
Exact Mass374.21
IUPAC Name[(2R,3S,4R,4aR,8aR)-3,4,8,8a-tetramethyl-6-oxo-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,4a,5-tetrahydro-1H-naphthalen-2-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@]2(C)C(C)=CC(=O)C[C@@H]2[C@@](C)(CCC2=CC(=O)OC2)[C@@H]1C
InChIInChI=1S/C22H30O5/c1-13-8-17(24)10-19-21(4,7-6-16-9-20(25)26-12-16)14(2)18(27-15(3)23)11-22(13,19)5/h8-9,14,18-19H,6-7,10-12H2,1-5H3/t14-,18-,19-,21+,22+/m1/s1
InChIKeyMSVYSHCEMUVDJI-HRLOXLBDSA-N
XLogP3.77
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2R,3S,4R,4aR,8aR)-3,4,8,8a-tetramethyl-6-oxo-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,4a,5-tetrahydro-1H-naphthalen-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,4aR,8aR)-3,4,8,8a-tetramethyl-6-oxo-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,4a,5-tetrahydro-1H-naphthalen-2-yl] acetate?
The IUPAC name of [(2R,3S,4R,4aR,8aR)-3,4,8,8a-tetramethyl-6-oxo-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,4a,5-tetrahydro-1H-naphthalen-2-yl] acetate (CID 162933971) is [(2R,3S,4R,4aR,8aR)-3,4,8,8a-tetramethyl-6-oxo-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,4a,5-tetrahydro-1H-naphthalen-2-yl] acetate.
What is the SMILES notation for [(2R,3S,4R,4aR,8aR)-3,4,8,8a-tetramethyl-6-oxo-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,4a,5-tetrahydro-1H-naphthalen-2-yl] acetate?
The canonical SMILES for [(2R,3S,4R,4aR,8aR)-3,4,8,8a-tetramethyl-6-oxo-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,4a,5-tetrahydro-1H-naphthalen-2-yl] acetate is CC(=O)O[C@@H]1C[C@@]2(C)C(C)=CC(=O)C[C@@H]2[C@@](C)(CCC2=CC(=O)OC2)[C@@H]1C.
What is the InChIKey of [(2R,3S,4R,4aR,8aR)-3,4,8,8a-tetramethyl-6-oxo-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,4a,5-tetrahydro-1H-naphthalen-2-yl] acetate?
The InChIKey is MSVYSHCEMUVDJI-HRLOXLBDSA-N. The full InChI is InChI=1S/C22H30O5/c1-13-8-17(24)10-19-21(4,7-6-16-9-20(25)26-12-16)14(2)18(27-15(3)23)11-22(13,19)5/h8-9,14,18-19H,6-7,10-12H2,1-5H3/t14-,18-,19-,21+,22+/m1/s1.
What are the key properties of [(2R,3S,4R,4aR,8aR)-3,4,8,8a-tetramethyl-6-oxo-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,4a,5-tetrahydro-1H-naphthalen-2-yl] acetate?
[(2R,3S,4R,4aR,8aR)-3,4,8,8a-tetramethyl-6-oxo-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,4a,5-tetrahydro-1H-naphthalen-2-yl] acetate has a molecular weight of 374.48 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,4aR,8aR)-3,4,8,8a-tetramethyl-6-oxo-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,4a,5-tetrahydro-1H-naphthalen-2-yl] acetate is sourced from PubChem (CID 162933971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).