2-[(1S,2R)-2-hydroxy-1,2,5,5-tetramethyl-4,6,7,8-tetrahydro-3H-naphthalen-1-yl]ethyl acetate

C18H30O3 — CID 138964946

IUPAC2-[(1S,2R)-2-hydroxy-1,2,5,5-tetramethyl-4,6,7,8-tetrahydro-3H-naphthalen-1-yl]ethyl acetate
SMILESCC(=O)OCC[C@@]1(C)C2=C(CC[C@@]1(C)O)C(C)(C)CCC2
InChIInChI=1S/C18H30O3/c1-13(19)21-12-11-17(4)15-7-6-9-16(2,3)14(15)8-10-18(17,5)20/h20H,6-12H2,1-5H3/t17-,18+/m0/s1
InChIKeyMFUQFDMXXGSDNS-ZWKOTPCHSA-N
MW294.44 g/mol
LogP4.00
Rot. Bonds3

About 2-[(1S,2R)-2-hydroxy-1,2,5,5-tetramethyl-4,6,7,8-tetrahydro-3H-naphthalen-1-yl]ethyl acetate

2-[(1S,2R)-2-hydroxy-1,2,5,5-tetramethyl-4,6,7,8-tetrahydro-3H-naphthalen-1-yl]ethyl acetate (PubChem CID 138964946) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is 2-[(1S,2R)-2-hydroxy-1,2,5,5-tetramethyl-4,6,7,8-tetrahydro-3H-naphthalen-1-yl]ethyl acetate.

Molecular Properties

Compound Name2-[(1S,2R)-2-hydroxy-1,2,5,5-tetramethyl-4,6,7,8-tetrahydro-3H-naphthalen-1-yl]ethyl acetate
PubChem CID138964946
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Name2-[(1S,2R)-2-hydroxy-1,2,5,5-tetramethyl-4,6,7,8-tetrahydro-3H-naphthalen-1-yl]ethyl acetate
SMILESCC(=O)OCC[C@@]1(C)C2=C(CC[C@@]1(C)O)C(C)(C)CCC2
InChIInChI=1S/C18H30O3/c1-13(19)21-12-11-17(4)15-7-6-9-16(2,3)14(15)8-10-18(17,5)20/h20H,6-12H2,1-5H3/t17-,18+/m0/s1
InChIKeyMFUQFDMXXGSDNS-ZWKOTPCHSA-N
XLogP4.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 54.00
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 2-[(1S,2R)-2-hydroxy-1,2,5,5-tetramethyl-4,6,7,8-tetrahydro-3H-naphthalen-1-yl]ethyl acetate?
The IUPAC name of 2-[(1S,2R)-2-hydroxy-1,2,5,5-tetramethyl-4,6,7,8-tetrahydro-3H-naphthalen-1-yl]ethyl acetate (CID 138964946) is 2-[(1S,2R)-2-hydroxy-1,2,5,5-tetramethyl-4,6,7,8-tetrahydro-3H-naphthalen-1-yl]ethyl acetate.
What is the SMILES notation for 2-[(1S,2R)-2-hydroxy-1,2,5,5-tetramethyl-4,6,7,8-tetrahydro-3H-naphthalen-1-yl]ethyl acetate?
The canonical SMILES for 2-[(1S,2R)-2-hydroxy-1,2,5,5-tetramethyl-4,6,7,8-tetrahydro-3H-naphthalen-1-yl]ethyl acetate is CC(=O)OCC[C@@]1(C)C2=C(CC[C@@]1(C)O)C(C)(C)CCC2.
What is the InChIKey of 2-[(1S,2R)-2-hydroxy-1,2,5,5-tetramethyl-4,6,7,8-tetrahydro-3H-naphthalen-1-yl]ethyl acetate?
The InChIKey is MFUQFDMXXGSDNS-ZWKOTPCHSA-N. The full InChI is InChI=1S/C18H30O3/c1-13(19)21-12-11-17(4)15-7-6-9-16(2,3)14(15)8-10-18(17,5)20/h20H,6-12H2,1-5H3/t17-,18+/m0/s1.
What are the key properties of 2-[(1S,2R)-2-hydroxy-1,2,5,5-tetramethyl-4,6,7,8-tetrahydro-3H-naphthalen-1-yl]ethyl acetate?
2-[(1S,2R)-2-hydroxy-1,2,5,5-tetramethyl-4,6,7,8-tetrahydro-3H-naphthalen-1-yl]ethyl acetate has a molecular weight of 294.44 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R)-2-hydroxy-1,2,5,5-tetramethyl-4,6,7,8-tetrahydro-3H-naphthalen-1-yl]ethyl acetate is sourced from PubChem (CID 138964946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).