1-[(1aS,4S,4aS,5R,6R,8aR)-6-hydroxy-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[4a,5-b]oxiren-5-yl]ethanone

C14H22O3 — CID 5326390

IUPAC1-[(1aS,4S,4aS,5R,6R,8aR)-6-hydroxy-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[4a,5-b]oxiren-5-yl]ethanone
SMILESCC(=O)[C@H]1[C@H](O)CC[C@]23O[C@H]2CC[C@H](C)[C@@]13C
InChIInChI=1S/C14H22O3/c1-8-4-5-11-14(17-11)7-6-10(16)12(9(2)15)13(8,14)3/h8,10-12,16H,4-7H2,1-3H3/t8-,10+,11-,12-,13-,14-/m0/s1
InChIKeyRAAOQGUCUAQLHJ-YNGKBFMNSA-N
MW238.33 g/mol
LogP1.92
Rot. Bonds1

About 1-[(1aS,4S,4aS,5R,6R,8aR)-6-hydroxy-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[4a,5-b]oxiren-5-yl]ethanone

1-[(1aS,4S,4aS,5R,6R,8aR)-6-hydroxy-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[4a,5-b]oxiren-5-yl]ethanone (PubChem CID 5326390) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 1-[(1aS,4S,4aS,5R,6R,8aR)-6-hydroxy-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[4a,5-b]oxiren-5-yl]ethanone.

Molecular Properties

Compound Name1-[(1aS,4S,4aS,5R,6R,8aR)-6-hydroxy-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[4a,5-b]oxiren-5-yl]ethanone
PubChem CID5326390
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name1-[(1aS,4S,4aS,5R,6R,8aR)-6-hydroxy-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[4a,5-b]oxiren-5-yl]ethanone
SMILESCC(=O)[C@H]1[C@H](O)CC[C@]23O[C@H]2CC[C@H](C)[C@@]13C
InChIInChI=1S/C14H22O3/c1-8-4-5-11-14(17-11)7-6-10(16)12(9(2)15)13(8,14)3/h8,10-12,16H,4-7H2,1-3H3/t8-,10+,11-,12-,13-,14-/m0/s1
InChIKeyRAAOQGUCUAQLHJ-YNGKBFMNSA-N
XLogP1.92
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1aS,4S,4aS,5R,6R,8aR)-6-hydroxy-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[4a,5-b]oxiren-5-yl]ethanone?
The IUPAC name of 1-[(1aS,4S,4aS,5R,6R,8aR)-6-hydroxy-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[4a,5-b]oxiren-5-yl]ethanone (CID 5326390) is 1-[(1aS,4S,4aS,5R,6R,8aR)-6-hydroxy-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[4a,5-b]oxiren-5-yl]ethanone.
What is the SMILES notation for 1-[(1aS,4S,4aS,5R,6R,8aR)-6-hydroxy-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[4a,5-b]oxiren-5-yl]ethanone?
The canonical SMILES for 1-[(1aS,4S,4aS,5R,6R,8aR)-6-hydroxy-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[4a,5-b]oxiren-5-yl]ethanone is CC(=O)[C@H]1[C@H](O)CC[C@]23O[C@H]2CC[C@H](C)[C@@]13C.
What is the InChIKey of 1-[(1aS,4S,4aS,5R,6R,8aR)-6-hydroxy-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[4a,5-b]oxiren-5-yl]ethanone?
The InChIKey is RAAOQGUCUAQLHJ-YNGKBFMNSA-N. The full InChI is InChI=1S/C14H22O3/c1-8-4-5-11-14(17-11)7-6-10(16)12(9(2)15)13(8,14)3/h8,10-12,16H,4-7H2,1-3H3/t8-,10+,11-,12-,13-,14-/m0/s1.
What are the key properties of 1-[(1aS,4S,4aS,5R,6R,8aR)-6-hydroxy-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[4a,5-b]oxiren-5-yl]ethanone?
1-[(1aS,4S,4aS,5R,6R,8aR)-6-hydroxy-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[4a,5-b]oxiren-5-yl]ethanone has a molecular weight of 238.33 g/mol, XLogP of 1.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1aS,4S,4aS,5R,6R,8aR)-6-hydroxy-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[4a,5-b]oxiren-5-yl]ethanone is sourced from PubChem (CID 5326390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).