[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]methyl acetate

C17H26O3 — CID 14489276

IUPAC[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]methyl acetate
SMILESCC(=O)OC[C@H]1C(C)=CC(=O)[C@H]2C(C)(C)CCC[C@]12C
InChIInChI=1S/C17H26O3/c1-11-9-14(19)15-16(3,4)7-6-8-17(15,5)13(11)10-20-12(2)18/h9,13,15H,6-8,10H2,1-5H3/t13-,15-,17+/m0/s1
InChIKeySSIHQLPWQYBRBJ-JLJPHGGASA-N
MW278.39 g/mol
LogP3.53
Rot. Bonds2

About [(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]methyl acetate

[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]methyl acetate (PubChem CID 14489276) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is [(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]methyl acetate
PubChem CID14489276
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]methyl acetate
SMILESCC(=O)OC[C@H]1C(C)=CC(=O)[C@H]2C(C)(C)CCC[C@]12C
InChIInChI=1S/C17H26O3/c1-11-9-14(19)15-16(3,4)7-6-8-17(15,5)13(11)10-20-12(2)18/h9,13,15H,6-8,10H2,1-5H3/t13-,15-,17+/m0/s1
InChIKeySSIHQLPWQYBRBJ-JLJPHGGASA-N
XLogP3.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4S,4aR,8aS)-3,4a,8,8-tetramethyl-4-(3-oxobutyl)-5,6,7,8a-tetrahydro-4H-naphthalen-1-one
CID 13392640
(Z)-5-[(1R,4aR,8aS)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enoic acid
CID 162879709
[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate
CID 90280606
methyl 5-(2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)-3-(hydroxymethyl)pent-2-enoate
CID 163064134
methyl 5-(2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)-3-(methoxymethyl)pent-2-enoate
CID 74124647
3-[2-(2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)ethyl]-2H-furan-5-one
CID 162967990
4-[2-(2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)ethyl]-2H-furan-5-one
CID 162859032
methyl 3-(acetyloxymethyl)-4-(2-hydroxy-5,5,8a-trimethyl-4-oxo-2,4a,6,7,8,8b-hexahydro-1H-cyclobuta[a]naphthalen-1-yl)but-2-enoate
CID 162974095
[2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate
CID 23111091
(2R)-4-[2-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-2-hydroxy-2H-furan-5-one
CID 162985025
[(1S,4bS,10aR)-2-formyl-4b,8,8,10a-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl]methyl acetate
CID 23425393
(6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methyl acetate
CID 72751362

Frequently Asked Questions

What is the IUPAC name of [(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]methyl acetate?
The IUPAC name of [(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]methyl acetate (CID 14489276) is [(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]methyl acetate.
What is the SMILES notation for [(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]methyl acetate?
The canonical SMILES for [(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]methyl acetate is CC(=O)OC[C@H]1C(C)=CC(=O)[C@H]2C(C)(C)CCC[C@]12C.
What is the InChIKey of [(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]methyl acetate?
The InChIKey is SSIHQLPWQYBRBJ-JLJPHGGASA-N. The full InChI is InChI=1S/C17H26O3/c1-11-9-14(19)15-16(3,4)7-6-8-17(15,5)13(11)10-20-12(2)18/h9,13,15H,6-8,10H2,1-5H3/t13-,15-,17+/m0/s1.
What are the key properties of [(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]methyl acetate?
[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]methyl acetate has a molecular weight of 278.39 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]methyl acetate is sourced from PubChem (CID 14489276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).