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

C21H28O5 — CID 10406228

IUPAC[(2S,3R,4S,4aS,8aS)-3,4,8a-trimethyl-8-oxo-4-[2-(5-oxo-2H-furan-4-yl)ethyl]-2,3,4a,5-tetrahydro-1H-naphthalen-2-yl] acetate
SMILESCC(=O)O[C@H]1C[C@]2(C)C(=O)C=CC[C@H]2[C@](C)(CCC2=CCOC2=O)[C@H]1C
InChIInChI=1S/C21H28O5/c1-13-16(26-14(2)22)12-21(4)17(6-5-7-18(21)23)20(13,3)10-8-15-9-11-25-19(15)24/h5,7,9,13,16-17H,6,8,10-12H2,1-4H3/t13-,16-,17-,20+,21-/m0/s1
InChIKeyUEPDTANTCVLRIH-GZAKAODSSA-N
MW360.45 g/mol
LogP3.38
Rot. Bonds4

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

[(2S,3R,4S,4aS,8aS)-3,4,8a-trimethyl-8-oxo-4-[2-(5-oxo-2H-furan-4-yl)ethyl]-2,3,4a,5-tetrahydro-1H-naphthalen-2-yl] acetate (PubChem CID 10406228) has the molecular formula C21H28O5 and a molecular weight of 360.45 g/mol. Its IUPAC name is [(2S,3R,4S,4aS,8aS)-3,4,8a-trimethyl-8-oxo-4-[2-(5-oxo-2H-furan-4-yl)ethyl]-2,3,4a,5-tetrahydro-1H-naphthalen-2-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,4aS,8aS)-3,4,8a-trimethyl-8-oxo-4-[2-(5-oxo-2H-furan-4-yl)ethyl]-2,3,4a,5-tetrahydro-1H-naphthalen-2-yl] acetate
PubChem CID10406228
Molecular FormulaC21H28O5
Molecular Weight360.45 g/mol
Exact Mass360.19
IUPAC Name[(2S,3R,4S,4aS,8aS)-3,4,8a-trimethyl-8-oxo-4-[2-(5-oxo-2H-furan-4-yl)ethyl]-2,3,4a,5-tetrahydro-1H-naphthalen-2-yl] acetate
SMILESCC(=O)O[C@H]1C[C@]2(C)C(=O)C=CC[C@H]2[C@](C)(CCC2=CCOC2=O)[C@H]1C
InChIInChI=1S/C21H28O5/c1-13-16(26-14(2)22)12-21(4)17(6-5-7-18(21)23)20(13,3)10-8-15-9-11-25-19(15)24/h5,7,9,13,16-17H,6,8,10-12H2,1-4H3/t13-,16-,17-,20+,21-/m0/s1
InChIKeyUEPDTANTCVLRIH-GZAKAODSSA-N
XLogP3.38
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,4aS,8aS)-3,4,8a-trimethyl-8-oxo-4-[2-(5-oxo-2H-furan-4-yl)ethyl]-2,3,4a,5-tetrahydro-1H-naphthalen-2-yl] acetate?
The IUPAC name of [(2S,3R,4S,4aS,8aS)-3,4,8a-trimethyl-8-oxo-4-[2-(5-oxo-2H-furan-4-yl)ethyl]-2,3,4a,5-tetrahydro-1H-naphthalen-2-yl] acetate (CID 10406228) is [(2S,3R,4S,4aS,8aS)-3,4,8a-trimethyl-8-oxo-4-[2-(5-oxo-2H-furan-4-yl)ethyl]-2,3,4a,5-tetrahydro-1H-naphthalen-2-yl] acetate.
What is the SMILES notation for [(2S,3R,4S,4aS,8aS)-3,4,8a-trimethyl-8-oxo-4-[2-(5-oxo-2H-furan-4-yl)ethyl]-2,3,4a,5-tetrahydro-1H-naphthalen-2-yl] acetate?
The canonical SMILES for [(2S,3R,4S,4aS,8aS)-3,4,8a-trimethyl-8-oxo-4-[2-(5-oxo-2H-furan-4-yl)ethyl]-2,3,4a,5-tetrahydro-1H-naphthalen-2-yl] acetate is CC(=O)O[C@H]1C[C@]2(C)C(=O)C=CC[C@H]2[C@](C)(CCC2=CCOC2=O)[C@H]1C.
What is the InChIKey of [(2S,3R,4S,4aS,8aS)-3,4,8a-trimethyl-8-oxo-4-[2-(5-oxo-2H-furan-4-yl)ethyl]-2,3,4a,5-tetrahydro-1H-naphthalen-2-yl] acetate?
The InChIKey is UEPDTANTCVLRIH-GZAKAODSSA-N. The full InChI is InChI=1S/C21H28O5/c1-13-16(26-14(2)22)12-21(4)17(6-5-7-18(21)23)20(13,3)10-8-15-9-11-25-19(15)24/h5,7,9,13,16-17H,6,8,10-12H2,1-4H3/t13-,16-,17-,20+,21-/m0/s1.
What are the key properties of [(2S,3R,4S,4aS,8aS)-3,4,8a-trimethyl-8-oxo-4-[2-(5-oxo-2H-furan-4-yl)ethyl]-2,3,4a,5-tetrahydro-1H-naphthalen-2-yl] acetate?
[(2S,3R,4S,4aS,8aS)-3,4,8a-trimethyl-8-oxo-4-[2-(5-oxo-2H-furan-4-yl)ethyl]-2,3,4a,5-tetrahydro-1H-naphthalen-2-yl] acetate has a molecular weight of 360.45 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,4aS,8aS)-3,4,8a-trimethyl-8-oxo-4-[2-(5-oxo-2H-furan-4-yl)ethyl]-2,3,4a,5-tetrahydro-1H-naphthalen-2-yl] acetate is sourced from PubChem (CID 10406228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).