1-[(1aR,2S,2aR,3S,6aS,7Z,7aR)-2-hydroxy-7-(2-hydroxyethylidene)-7a-(hydroxymethyl)-3,6a-dimethyl-1a,2,2a,4,5,6-hexahydronaphtho[6,7-b]oxiren-3-yl]ethanone

C17H26O5 — CID 59890772

IUPAC1-[(1aR,2S,2aR,3S,6aS,7Z,7aR)-2-hydroxy-7-(2-hydroxyethylidene)-7a-(hydroxymethyl)-3,6a-dimethyl-1a,2,2a,4,5,6-hexahydronaphtho[6,7-b]oxiren-3-yl]ethanone
SMILESCC(=O)[C@@]1(C)CCC[C@]2(C)/C(=C/CO)[C@]3(CO)O[C@@H]3[C@@H](O)[C@@H]12
InChIInChI=1S/C17H26O5/c1-10(20)15(2)6-4-7-16(3)11(5-8-18)17(9-19)14(22-17)12(21)13(15)16/h5,12-14,18-19,21H,4,6-9H2,1-3H3/b11-5-/t12-,13-,14+,15+,16+,17-/m0/s1
InChIKeyQXFKKNTWPKEASB-HOUYPESXSA-N
MW310.39 g/mol
LogP0.81
Rot. Bonds3

About 1-[(1aR,2S,2aR,3S,6aS,7Z,7aR)-2-hydroxy-7-(2-hydroxyethylidene)-7a-(hydroxymethyl)-3,6a-dimethyl-1a,2,2a,4,5,6-hexahydronaphtho[6,7-b]oxiren-3-yl]ethanone

1-[(1aR,2S,2aR,3S,6aS,7Z,7aR)-2-hydroxy-7-(2-hydroxyethylidene)-7a-(hydroxymethyl)-3,6a-dimethyl-1a,2,2a,4,5,6-hexahydronaphtho[6,7-b]oxiren-3-yl]ethanone (PubChem CID 59890772) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is 1-[(1aR,2S,2aR,3S,6aS,7Z,7aR)-2-hydroxy-7-(2-hydroxyethylidene)-7a-(hydroxymethyl)-3,6a-dimethyl-1a,2,2a,4,5,6-hexahydronaphtho[6,7-b]oxiren-3-yl]ethanone.

Molecular Properties

Compound Name1-[(1aR,2S,2aR,3S,6aS,7Z,7aR)-2-hydroxy-7-(2-hydroxyethylidene)-7a-(hydroxymethyl)-3,6a-dimethyl-1a,2,2a,4,5,6-hexahydronaphtho[6,7-b]oxiren-3-yl]ethanone
PubChem CID59890772
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Name1-[(1aR,2S,2aR,3S,6aS,7Z,7aR)-2-hydroxy-7-(2-hydroxyethylidene)-7a-(hydroxymethyl)-3,6a-dimethyl-1a,2,2a,4,5,6-hexahydronaphtho[6,7-b]oxiren-3-yl]ethanone
SMILESCC(=O)[C@@]1(C)CCC[C@]2(C)/C(=C/CO)[C@]3(CO)O[C@@H]3[C@@H](O)[C@@H]12
InChIInChI=1S/C17H26O5/c1-10(20)15(2)6-4-7-16(3)11(5-8-18)17(9-19)14(22-17)12(21)13(15)16/h5,12-14,18-19,21H,4,6-9H2,1-3H3/b11-5-/t12-,13-,14+,15+,16+,17-/m0/s1
InChIKeyQXFKKNTWPKEASB-HOUYPESXSA-N
XLogP0.81
TPSA90.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1aR,2S,2aR,3S,6aS,7Z,7aR)-2-hydroxy-7-(2-hydroxyethylidene)-7a-(hydroxymethyl)-3,6a-dimethyl-1a,2,2a,4,5,6-hexahydronaphtho[6,7-b]oxiren-3-yl]ethanone?
The IUPAC name of 1-[(1aR,2S,2aR,3S,6aS,7Z,7aR)-2-hydroxy-7-(2-hydroxyethylidene)-7a-(hydroxymethyl)-3,6a-dimethyl-1a,2,2a,4,5,6-hexahydronaphtho[6,7-b]oxiren-3-yl]ethanone (CID 59890772) is 1-[(1aR,2S,2aR,3S,6aS,7Z,7aR)-2-hydroxy-7-(2-hydroxyethylidene)-7a-(hydroxymethyl)-3,6a-dimethyl-1a,2,2a,4,5,6-hexahydronaphtho[6,7-b]oxiren-3-yl]ethanone.
What is the SMILES notation for 1-[(1aR,2S,2aR,3S,6aS,7Z,7aR)-2-hydroxy-7-(2-hydroxyethylidene)-7a-(hydroxymethyl)-3,6a-dimethyl-1a,2,2a,4,5,6-hexahydronaphtho[6,7-b]oxiren-3-yl]ethanone?
The canonical SMILES for 1-[(1aR,2S,2aR,3S,6aS,7Z,7aR)-2-hydroxy-7-(2-hydroxyethylidene)-7a-(hydroxymethyl)-3,6a-dimethyl-1a,2,2a,4,5,6-hexahydronaphtho[6,7-b]oxiren-3-yl]ethanone is CC(=O)[C@@]1(C)CCC[C@]2(C)/C(=C/CO)[C@]3(CO)O[C@@H]3[C@@H](O)[C@@H]12.
What is the InChIKey of 1-[(1aR,2S,2aR,3S,6aS,7Z,7aR)-2-hydroxy-7-(2-hydroxyethylidene)-7a-(hydroxymethyl)-3,6a-dimethyl-1a,2,2a,4,5,6-hexahydronaphtho[6,7-b]oxiren-3-yl]ethanone?
The InChIKey is QXFKKNTWPKEASB-HOUYPESXSA-N. The full InChI is InChI=1S/C17H26O5/c1-10(20)15(2)6-4-7-16(3)11(5-8-18)17(9-19)14(22-17)12(21)13(15)16/h5,12-14,18-19,21H,4,6-9H2,1-3H3/b11-5-/t12-,13-,14+,15+,16+,17-/m0/s1.
What are the key properties of 1-[(1aR,2S,2aR,3S,6aS,7Z,7aR)-2-hydroxy-7-(2-hydroxyethylidene)-7a-(hydroxymethyl)-3,6a-dimethyl-1a,2,2a,4,5,6-hexahydronaphtho[6,7-b]oxiren-3-yl]ethanone?
1-[(1aR,2S,2aR,3S,6aS,7Z,7aR)-2-hydroxy-7-(2-hydroxyethylidene)-7a-(hydroxymethyl)-3,6a-dimethyl-1a,2,2a,4,5,6-hexahydronaphtho[6,7-b]oxiren-3-yl]ethanone has a molecular weight of 310.39 g/mol, XLogP of 0.81, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1aR,2S,2aR,3S,6aS,7Z,7aR)-2-hydroxy-7-(2-hydroxyethylidene)-7a-(hydroxymethyl)-3,6a-dimethyl-1a,2,2a,4,5,6-hexahydronaphtho[6,7-b]oxiren-3-yl]ethanone is sourced from PubChem (CID 59890772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).