2-[(1R,2S,4aS,8aR)-2-hydroxy-8a-[(E)-hydroxyiminomethyl]-2,5,5-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate

C18H31NO4 — CID 135034783

IUPAC2-[(1R,2S,4aS,8aR)-2-hydroxy-8a-[(E)-hydroxyiminomethyl]-2,5,5-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate
SMILESCC(=O)OCC[C@@H]1[C@@]2(/C=N/O)CCCC(C)(C)[C@@H]2CC[C@]1(C)O
InChIInChI=1S/C18H31NO4/c1-13(20)23-11-7-15-17(4,21)10-6-14-16(2,3)8-5-9-18(14,15)12-19-22/h12,14-15,21-22H,5-11H2,1-4H3/b19-12+/t14-,15-,17-,18+/m0/s1
InChIKeyXKQAGJRZZOOGIW-YLXYVHJXSA-N
MW325.45 g/mol
LogP3.37
Rot. Bonds4

About 2-[(1R,2S,4aS,8aR)-2-hydroxy-8a-[(E)-hydroxyiminomethyl]-2,5,5-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate

2-[(1R,2S,4aS,8aR)-2-hydroxy-8a-[(E)-hydroxyiminomethyl]-2,5,5-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate (PubChem CID 135034783) has the molecular formula C18H31NO4 and a molecular weight of 325.45 g/mol. Its IUPAC name is 2-[(1R,2S,4aS,8aR)-2-hydroxy-8a-[(E)-hydroxyiminomethyl]-2,5,5-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate.

Molecular Properties

Compound Name2-[(1R,2S,4aS,8aR)-2-hydroxy-8a-[(E)-hydroxyiminomethyl]-2,5,5-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate
PubChem CID135034783
Molecular FormulaC18H31NO4
Molecular Weight325.45 g/mol
Exact Mass325.23
IUPAC Name2-[(1R,2S,4aS,8aR)-2-hydroxy-8a-[(E)-hydroxyiminomethyl]-2,5,5-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate
SMILESCC(=O)OCC[C@@H]1[C@@]2(/C=N/O)CCCC(C)(C)[C@@H]2CC[C@]1(C)O
InChIInChI=1S/C18H31NO4/c1-13(20)23-11-7-15-17(4,21)10-6-14-16(2,3)8-5-9-18(14,15)12-19-22/h12,14-15,21-22H,5-11H2,1-4H3/b19-12+/t14-,15-,17-,18+/m0/s1
InChIKeyXKQAGJRZZOOGIW-YLXYVHJXSA-N
XLogP3.37
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,4aS,8aR)-2-hydroxy-8a-[(E)-hydroxyiminomethyl]-2,5,5-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate?
The IUPAC name of 2-[(1R,2S,4aS,8aR)-2-hydroxy-8a-[(E)-hydroxyiminomethyl]-2,5,5-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate (CID 135034783) is 2-[(1R,2S,4aS,8aR)-2-hydroxy-8a-[(E)-hydroxyiminomethyl]-2,5,5-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate.
What is the SMILES notation for 2-[(1R,2S,4aS,8aR)-2-hydroxy-8a-[(E)-hydroxyiminomethyl]-2,5,5-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate?
The canonical SMILES for 2-[(1R,2S,4aS,8aR)-2-hydroxy-8a-[(E)-hydroxyiminomethyl]-2,5,5-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate is CC(=O)OCC[C@@H]1[C@@]2(/C=N/O)CCCC(C)(C)[C@@H]2CC[C@]1(C)O.
What is the InChIKey of 2-[(1R,2S,4aS,8aR)-2-hydroxy-8a-[(E)-hydroxyiminomethyl]-2,5,5-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate?
The InChIKey is XKQAGJRZZOOGIW-YLXYVHJXSA-N. The full InChI is InChI=1S/C18H31NO4/c1-13(20)23-11-7-15-17(4,21)10-6-14-16(2,3)8-5-9-18(14,15)12-19-22/h12,14-15,21-22H,5-11H2,1-4H3/b19-12+/t14-,15-,17-,18+/m0/s1.
What are the key properties of 2-[(1R,2S,4aS,8aR)-2-hydroxy-8a-[(E)-hydroxyiminomethyl]-2,5,5-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate?
2-[(1R,2S,4aS,8aR)-2-hydroxy-8a-[(E)-hydroxyiminomethyl]-2,5,5-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate has a molecular weight of 325.45 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S,4aS,8aR)-2-hydroxy-8a-[(E)-hydroxyiminomethyl]-2,5,5-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate is sourced from PubChem (CID 135034783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).