[(1R,2S,4aR,8aR)-1-acetyloxy-8-methyl-6-oxo-2-propan-2-yl-1,2,3,4,5,8a-hexahydronaphthalen-4a-yl]methyl acetate

C19H28O5 — CID 10735607

IUPAC[(1R,2S,4aR,8aR)-1-acetyloxy-8-methyl-6-oxo-2-propan-2-yl-1,2,3,4,5,8a-hexahydronaphthalen-4a-yl]methyl acetate
SMILESCC(=O)OC[C@@]12CC[C@@H](C(C)C)[C@@H](OC(C)=O)[C@@H]1C(C)=CC(=O)C2
InChIInChI=1S/C19H28O5/c1-11(2)16-6-7-19(10-23-13(4)20)9-15(22)8-12(3)17(19)18(16)24-14(5)21/h8,11,16-18H,6-7,9-10H2,1-5H3/t16-,17-,18+,19-/m0/s1
InChIKeySVEJFWCDTHHUNF-OKYOBFRVSA-N
MW336.43 g/mol
LogP3.07
Rot. Bonds4

About [(1R,2S,4aR,8aR)-1-acetyloxy-8-methyl-6-oxo-2-propan-2-yl-1,2,3,4,5,8a-hexahydronaphthalen-4a-yl]methyl acetate

[(1R,2S,4aR,8aR)-1-acetyloxy-8-methyl-6-oxo-2-propan-2-yl-1,2,3,4,5,8a-hexahydronaphthalen-4a-yl]methyl acetate (PubChem CID 10735607) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is [(1R,2S,4aR,8aR)-1-acetyloxy-8-methyl-6-oxo-2-propan-2-yl-1,2,3,4,5,8a-hexahydronaphthalen-4a-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,2S,4aR,8aR)-1-acetyloxy-8-methyl-6-oxo-2-propan-2-yl-1,2,3,4,5,8a-hexahydronaphthalen-4a-yl]methyl acetate
PubChem CID10735607
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Name[(1R,2S,4aR,8aR)-1-acetyloxy-8-methyl-6-oxo-2-propan-2-yl-1,2,3,4,5,8a-hexahydronaphthalen-4a-yl]methyl acetate
SMILESCC(=O)OC[C@@]12CC[C@@H](C(C)C)[C@@H](OC(C)=O)[C@@H]1C(C)=CC(=O)C2
InChIInChI=1S/C19H28O5/c1-11(2)16-6-7-19(10-23-13(4)20)9-15(22)8-12(3)17(19)18(16)24-14(5)21/h8,11,16-18H,6-7,9-10H2,1-5H3/t16-,17-,18+,19-/m0/s1
InChIKeySVEJFWCDTHHUNF-OKYOBFRVSA-N
XLogP3.07
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1R,2S,4aR,8aR)-1-acetyloxy-8-methyl-6-oxo-2-propan-2-yl-1,2,3,4,5,8a-hexahydronaphthalen-4a-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4aR,8aR)-1-acetyloxy-8-methyl-6-oxo-2-propan-2-yl-1,2,3,4,5,8a-hexahydronaphthalen-4a-yl]methyl acetate?
The IUPAC name of [(1R,2S,4aR,8aR)-1-acetyloxy-8-methyl-6-oxo-2-propan-2-yl-1,2,3,4,5,8a-hexahydronaphthalen-4a-yl]methyl acetate (CID 10735607) is [(1R,2S,4aR,8aR)-1-acetyloxy-8-methyl-6-oxo-2-propan-2-yl-1,2,3,4,5,8a-hexahydronaphthalen-4a-yl]methyl acetate.
What is the SMILES notation for [(1R,2S,4aR,8aR)-1-acetyloxy-8-methyl-6-oxo-2-propan-2-yl-1,2,3,4,5,8a-hexahydronaphthalen-4a-yl]methyl acetate?
The canonical SMILES for [(1R,2S,4aR,8aR)-1-acetyloxy-8-methyl-6-oxo-2-propan-2-yl-1,2,3,4,5,8a-hexahydronaphthalen-4a-yl]methyl acetate is CC(=O)OC[C@@]12CC[C@@H](C(C)C)[C@@H](OC(C)=O)[C@@H]1C(C)=CC(=O)C2.
What is the InChIKey of [(1R,2S,4aR,8aR)-1-acetyloxy-8-methyl-6-oxo-2-propan-2-yl-1,2,3,4,5,8a-hexahydronaphthalen-4a-yl]methyl acetate?
The InChIKey is SVEJFWCDTHHUNF-OKYOBFRVSA-N. The full InChI is InChI=1S/C19H28O5/c1-11(2)16-6-7-19(10-23-13(4)20)9-15(22)8-12(3)17(19)18(16)24-14(5)21/h8,11,16-18H,6-7,9-10H2,1-5H3/t16-,17-,18+,19-/m0/s1.
What are the key properties of [(1R,2S,4aR,8aR)-1-acetyloxy-8-methyl-6-oxo-2-propan-2-yl-1,2,3,4,5,8a-hexahydronaphthalen-4a-yl]methyl acetate?
[(1R,2S,4aR,8aR)-1-acetyloxy-8-methyl-6-oxo-2-propan-2-yl-1,2,3,4,5,8a-hexahydronaphthalen-4a-yl]methyl acetate has a molecular weight of 336.43 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4aR,8aR)-1-acetyloxy-8-methyl-6-oxo-2-propan-2-yl-1,2,3,4,5,8a-hexahydronaphthalen-4a-yl]methyl acetate is sourced from PubChem (CID 10735607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).