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

C14H22O4 — CID 5326388

IUPAC1-[(1aS,2S,4S,4aS,5R,6R,8aR)-2,6-dihydroxy-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]2[C@@H](O)C[C@H](C)[C@@]13C
InChIInChI=1S/C14H22O4/c1-7-6-10(17)12-14(18-12)5-4-9(16)11(8(2)15)13(7,14)3/h7,9-12,16-17H,4-6H2,1-3H3/t7-,9+,10-,11-,12-,13-,14-/m0/s1
InChIKeyQBZBEMFNBTTWIR-GZWIXIEXSA-N
MW254.33 g/mol
LogP0.89
Rot. Bonds1

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

1-[(1aS,2S,4S,4aS,5R,6R,8aR)-2,6-dihydroxy-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[4a,5-b]oxiren-5-yl]ethanone (PubChem CID 5326388) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 1-[(1aS,2S,4S,4aS,5R,6R,8aR)-2,6-dihydroxy-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[4a,5-b]oxiren-5-yl]ethanone.

Molecular Properties

Compound Name1-[(1aS,2S,4S,4aS,5R,6R,8aR)-2,6-dihydroxy-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[4a,5-b]oxiren-5-yl]ethanone
PubChem CID5326388
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name1-[(1aS,2S,4S,4aS,5R,6R,8aR)-2,6-dihydroxy-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]2[C@@H](O)C[C@H](C)[C@@]13C
InChIInChI=1S/C14H22O4/c1-7-6-10(17)12-14(18-12)5-4-9(16)11(8(2)15)13(7,14)3/h7,9-12,16-17H,4-6H2,1-3H3/t7-,9+,10-,11-,12-,13-,14-/m0/s1
InChIKeyQBZBEMFNBTTWIR-GZWIXIEXSA-N
XLogP0.89
TPSA70.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1aS,2S,4S,4aS,5R,6R,8aR)-2,6-dihydroxy-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,2S,4S,4aS,5R,6R,8aR)-2,6-dihydroxy-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[4a,5-b]oxiren-5-yl]ethanone (CID 5326388) is 1-[(1aS,2S,4S,4aS,5R,6R,8aR)-2,6-dihydroxy-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,2S,4S,4aS,5R,6R,8aR)-2,6-dihydroxy-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,2S,4S,4aS,5R,6R,8aR)-2,6-dihydroxy-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]2[C@@H](O)C[C@H](C)[C@@]13C.
What is the InChIKey of 1-[(1aS,2S,4S,4aS,5R,6R,8aR)-2,6-dihydroxy-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[4a,5-b]oxiren-5-yl]ethanone?
The InChIKey is QBZBEMFNBTTWIR-GZWIXIEXSA-N. The full InChI is InChI=1S/C14H22O4/c1-7-6-10(17)12-14(18-12)5-4-9(16)11(8(2)15)13(7,14)3/h7,9-12,16-17H,4-6H2,1-3H3/t7-,9+,10-,11-,12-,13-,14-/m0/s1.
What are the key properties of 1-[(1aS,2S,4S,4aS,5R,6R,8aR)-2,6-dihydroxy-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[4a,5-b]oxiren-5-yl]ethanone?
1-[(1aS,2S,4S,4aS,5R,6R,8aR)-2,6-dihydroxy-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[4a,5-b]oxiren-5-yl]ethanone has a molecular weight of 254.33 g/mol, XLogP of 0.89, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1aS,2S,4S,4aS,5R,6R,8aR)-2,6-dihydroxy-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[4a,5-b]oxiren-5-yl]ethanone is sourced from PubChem (CID 5326388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).