tert-butyl 2-[(2R,8R,8aS)-3-acetyloxy-8,8a-dimethyl-2,6,7,8-tetrahydro-1H-naphthalen-2-yl]acetate

C20H30O4 — CID 156654652

IUPACtert-butyl 2-[(2R,8R,8aS)-3-acetyloxy-8,8a-dimethyl-2,6,7,8-tetrahydro-1H-naphthalen-2-yl]acetate
SMILESCC(=O)OC1=CC2=CCC[C@@H](C)[C@]2(C)C[C@@H]1CC(=O)OC(C)(C)C
InChIInChI=1S/C20H30O4/c1-13-8-7-9-16-11-17(23-14(2)21)15(12-20(13,16)6)10-18(22)24-19(3,4)5/h9,11,13,15H,7-8,10,12H2,1-6H3/t13-,15+,20+/m1/s1
InChIKeyMBWIREGTABCVLT-AFBRZQFHSA-N
MW334.46 g/mol
LogP4.55
Rot. Bonds3

About tert-butyl 2-[(2R,8R,8aS)-3-acetyloxy-8,8a-dimethyl-2,6,7,8-tetrahydro-1H-naphthalen-2-yl]acetate

tert-butyl 2-[(2R,8R,8aS)-3-acetyloxy-8,8a-dimethyl-2,6,7,8-tetrahydro-1H-naphthalen-2-yl]acetate (PubChem CID 156654652) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is tert-butyl 2-[(2R,8R,8aS)-3-acetyloxy-8,8a-dimethyl-2,6,7,8-tetrahydro-1H-naphthalen-2-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2R,8R,8aS)-3-acetyloxy-8,8a-dimethyl-2,6,7,8-tetrahydro-1H-naphthalen-2-yl]acetate
PubChem CID156654652
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Nametert-butyl 2-[(2R,8R,8aS)-3-acetyloxy-8,8a-dimethyl-2,6,7,8-tetrahydro-1H-naphthalen-2-yl]acetate
SMILESCC(=O)OC1=CC2=CCC[C@@H](C)[C@]2(C)C[C@@H]1CC(=O)OC(C)(C)C
InChIInChI=1S/C20H30O4/c1-13-8-7-9-16-11-17(23-14(2)21)15(12-20(13,16)6)10-18(22)24-19(3,4)5/h9,11,13,15H,7-8,10,12H2,1-6H3/t13-,15+,20+/m1/s1
InChIKeyMBWIREGTABCVLT-AFBRZQFHSA-N
XLogP4.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2R,8R,8aS)-3-acetyloxy-8,8a-dimethyl-2,6,7,8-tetrahydro-1H-naphthalen-2-yl]acetate?
The IUPAC name of tert-butyl 2-[(2R,8R,8aS)-3-acetyloxy-8,8a-dimethyl-2,6,7,8-tetrahydro-1H-naphthalen-2-yl]acetate (CID 156654652) is tert-butyl 2-[(2R,8R,8aS)-3-acetyloxy-8,8a-dimethyl-2,6,7,8-tetrahydro-1H-naphthalen-2-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(2R,8R,8aS)-3-acetyloxy-8,8a-dimethyl-2,6,7,8-tetrahydro-1H-naphthalen-2-yl]acetate?
The canonical SMILES for tert-butyl 2-[(2R,8R,8aS)-3-acetyloxy-8,8a-dimethyl-2,6,7,8-tetrahydro-1H-naphthalen-2-yl]acetate is CC(=O)OC1=CC2=CCC[C@@H](C)[C@]2(C)C[C@@H]1CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(2R,8R,8aS)-3-acetyloxy-8,8a-dimethyl-2,6,7,8-tetrahydro-1H-naphthalen-2-yl]acetate?
The InChIKey is MBWIREGTABCVLT-AFBRZQFHSA-N. The full InChI is InChI=1S/C20H30O4/c1-13-8-7-9-16-11-17(23-14(2)21)15(12-20(13,16)6)10-18(22)24-19(3,4)5/h9,11,13,15H,7-8,10,12H2,1-6H3/t13-,15+,20+/m1/s1.
What are the key properties of tert-butyl 2-[(2R,8R,8aS)-3-acetyloxy-8,8a-dimethyl-2,6,7,8-tetrahydro-1H-naphthalen-2-yl]acetate?
tert-butyl 2-[(2R,8R,8aS)-3-acetyloxy-8,8a-dimethyl-2,6,7,8-tetrahydro-1H-naphthalen-2-yl]acetate has a molecular weight of 334.46 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2R,8R,8aS)-3-acetyloxy-8,8a-dimethyl-2,6,7,8-tetrahydro-1H-naphthalen-2-yl]acetate is sourced from PubChem (CID 156654652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).