[(1S,5S)-5-(2-hydroxyethyl)-1,5,6-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl acetate

C18H30O3 — CID 134972836

IUPAC[(1S,5S)-5-(2-hydroxyethyl)-1,5,6-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl acetate
SMILESCC(=O)OC[C@@]1(C)CCCC2=C1CCC(C)[C@]2(C)CCO
InChIInChI=1S/C18H30O3/c1-13-7-8-15-16(18(13,4)10-11-19)6-5-9-17(15,3)12-21-14(2)20/h13,19H,5-12H2,1-4H3/t13?,17-,18+/m1/s1
InChIKeyWSSGUMXTJPOEDF-YMSDKTMASA-N
MW294.44 g/mol
LogP3.85
Rot. Bonds4

About [(1S,5S)-5-(2-hydroxyethyl)-1,5,6-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl acetate

[(1S,5S)-5-(2-hydroxyethyl)-1,5,6-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl acetate (PubChem CID 134972836) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is [(1S,5S)-5-(2-hydroxyethyl)-1,5,6-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,5S)-5-(2-hydroxyethyl)-1,5,6-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl acetate
PubChem CID134972836
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Name[(1S,5S)-5-(2-hydroxyethyl)-1,5,6-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl acetate
SMILESCC(=O)OC[C@@]1(C)CCCC2=C1CCC(C)[C@]2(C)CCO
InChIInChI=1S/C18H30O3/c1-13-7-8-15-16(18(13,4)10-11-19)6-5-9-17(15,3)12-21-14(2)20/h13,19H,5-12H2,1-4H3/t13?,17-,18+/m1/s1
InChIKeyWSSGUMXTJPOEDF-YMSDKTMASA-N
XLogP3.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,5S)-5-(2-hydroxyethyl)-1,5,6-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl acetate?
The IUPAC name of [(1S,5S)-5-(2-hydroxyethyl)-1,5,6-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl acetate (CID 134972836) is [(1S,5S)-5-(2-hydroxyethyl)-1,5,6-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl acetate.
What is the SMILES notation for [(1S,5S)-5-(2-hydroxyethyl)-1,5,6-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl acetate?
The canonical SMILES for [(1S,5S)-5-(2-hydroxyethyl)-1,5,6-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl acetate is CC(=O)OC[C@@]1(C)CCCC2=C1CCC(C)[C@]2(C)CCO.
What is the InChIKey of [(1S,5S)-5-(2-hydroxyethyl)-1,5,6-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl acetate?
The InChIKey is WSSGUMXTJPOEDF-YMSDKTMASA-N. The full InChI is InChI=1S/C18H30O3/c1-13-7-8-15-16(18(13,4)10-11-19)6-5-9-17(15,3)12-21-14(2)20/h13,19H,5-12H2,1-4H3/t13?,17-,18+/m1/s1.
What are the key properties of [(1S,5S)-5-(2-hydroxyethyl)-1,5,6-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl acetate?
[(1S,5S)-5-(2-hydroxyethyl)-1,5,6-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl acetate has a molecular weight of 294.44 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S)-5-(2-hydroxyethyl)-1,5,6-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl acetate is sourced from PubChem (CID 134972836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).