[(1R,4aR,8aS)-8a-methyl-2,3,4,4a,5,8-hexahydro-1H-naphthalen-1-yl] acetate

C13H20O2 — CID 101412395

IUPAC[(1R,4aR,8aS)-8a-methyl-2,3,4,4a,5,8-hexahydro-1H-naphthalen-1-yl] acetate
SMILESCC(=O)O[C@@H]1CCC[C@@H]2CC=CC[C@@]21C
InChIInChI=1S/C13H20O2/c1-10(14)15-12-8-5-7-11-6-3-4-9-13(11,12)2/h3-4,11-12H,5-9H2,1-2H3/t11-,12+,13-/m0/s1
InChIKeyIJHZMVGGZIUVIB-XQQFMLRXSA-N
MW208.30 g/mol
LogP3.07
Rot. Bonds1

About [(1R,4aR,8aS)-8a-methyl-2,3,4,4a,5,8-hexahydro-1H-naphthalen-1-yl] acetate

[(1R,4aR,8aS)-8a-methyl-2,3,4,4a,5,8-hexahydro-1H-naphthalen-1-yl] acetate (PubChem CID 101412395) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is [(1R,4aR,8aS)-8a-methyl-2,3,4,4a,5,8-hexahydro-1H-naphthalen-1-yl] acetate.

Molecular Properties

Compound Name[(1R,4aR,8aS)-8a-methyl-2,3,4,4a,5,8-hexahydro-1H-naphthalen-1-yl] acetate
PubChem CID101412395
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name[(1R,4aR,8aS)-8a-methyl-2,3,4,4a,5,8-hexahydro-1H-naphthalen-1-yl] acetate
SMILESCC(=O)O[C@@H]1CCC[C@@H]2CC=CC[C@@]21C
InChIInChI=1S/C13H20O2/c1-10(14)15-12-8-5-7-11-6-3-4-9-13(11,12)2/h3-4,11-12H,5-9H2,1-2H3/t11-,12+,13-/m0/s1
InChIKeyIJHZMVGGZIUVIB-XQQFMLRXSA-N
XLogP3.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,4aR,8aS)-8a-methyl-2,3,4,4a,5,8-hexahydro-1H-naphthalen-1-ol
CID 101412393
[(1'S,3'aR,7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-1'-yl] acetate
CID 11299784
(2,2-dimethyloxan-3-yl) acetate
CID 155712609
[(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 134934918
(17-acetyloxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 3725516
[(1S)-1-[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 11877506
[(1R,5S,6S)-1-methyl-10-oxospiro[5.5]undec-8-en-5-yl] acetate
CID 101096330
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 66836214
[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 6950273
acetic acid;[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 118982093
ethene;[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 134330267
[(5R,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-prop-2-enyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 99572497

Frequently Asked Questions

What is the IUPAC name of [(1R,4aR,8aS)-8a-methyl-2,3,4,4a,5,8-hexahydro-1H-naphthalen-1-yl] acetate?
The IUPAC name of [(1R,4aR,8aS)-8a-methyl-2,3,4,4a,5,8-hexahydro-1H-naphthalen-1-yl] acetate (CID 101412395) is [(1R,4aR,8aS)-8a-methyl-2,3,4,4a,5,8-hexahydro-1H-naphthalen-1-yl] acetate.
What is the SMILES notation for [(1R,4aR,8aS)-8a-methyl-2,3,4,4a,5,8-hexahydro-1H-naphthalen-1-yl] acetate?
The canonical SMILES for [(1R,4aR,8aS)-8a-methyl-2,3,4,4a,5,8-hexahydro-1H-naphthalen-1-yl] acetate is CC(=O)O[C@@H]1CCC[C@@H]2CC=CC[C@@]21C.
What is the InChIKey of [(1R,4aR,8aS)-8a-methyl-2,3,4,4a,5,8-hexahydro-1H-naphthalen-1-yl] acetate?
The InChIKey is IJHZMVGGZIUVIB-XQQFMLRXSA-N. The full InChI is InChI=1S/C13H20O2/c1-10(14)15-12-8-5-7-11-6-3-4-9-13(11,12)2/h3-4,11-12H,5-9H2,1-2H3/t11-,12+,13-/m0/s1.
What are the key properties of [(1R,4aR,8aS)-8a-methyl-2,3,4,4a,5,8-hexahydro-1H-naphthalen-1-yl] acetate?
[(1R,4aR,8aS)-8a-methyl-2,3,4,4a,5,8-hexahydro-1H-naphthalen-1-yl] acetate has a molecular weight of 208.30 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4aR,8aS)-8a-methyl-2,3,4,4a,5,8-hexahydro-1H-naphthalen-1-yl] acetate is sourced from PubChem (CID 101412395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).