(1aR,4aS,5R,8aS)-4a-(methoxymethyl)-1a,2,5,6,7,8-hexahydronaphtho[4a,5-b]oxiren-5-ol

C12H18O3 — CID 11333297

IUPAC(1aR,4aS,5R,8aS)-4a-(methoxymethyl)-1a,2,5,6,7,8-hexahydronaphtho[4a,5-b]oxiren-5-ol
SMILESCOC[C@]12C=CC[C@H]3O[C@]31CCC[C@H]2O
InChIInChI=1S/C12H18O3/c1-14-8-11-6-3-5-10-12(11,15-10)7-2-4-9(11)13/h3,6,9-10,13H,2,4-5,7-8H2,1H3/t9-,10-,11+,12-/m1/s1
InChIKeyUQXWUMNDMWNEQJ-WISYIIOYSA-N
MW210.27 g/mol
LogP1.26
Rot. Bonds2

About (1aR,4aS,5R,8aS)-4a-(methoxymethyl)-1a,2,5,6,7,8-hexahydronaphtho[4a,5-b]oxiren-5-ol

(1aR,4aS,5R,8aS)-4a-(methoxymethyl)-1a,2,5,6,7,8-hexahydronaphtho[4a,5-b]oxiren-5-ol (PubChem CID 11333297) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (1aR,4aS,5R,8aS)-4a-(methoxymethyl)-1a,2,5,6,7,8-hexahydronaphtho[4a,5-b]oxiren-5-ol.

Molecular Properties

Compound Name(1aR,4aS,5R,8aS)-4a-(methoxymethyl)-1a,2,5,6,7,8-hexahydronaphtho[4a,5-b]oxiren-5-ol
PubChem CID11333297
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(1aR,4aS,5R,8aS)-4a-(methoxymethyl)-1a,2,5,6,7,8-hexahydronaphtho[4a,5-b]oxiren-5-ol
SMILESCOC[C@]12C=CC[C@H]3O[C@]31CCC[C@H]2O
InChIInChI=1S/C12H18O3/c1-14-8-11-6-3-5-10-12(11,15-10)7-2-4-9(11)13/h3,6,9-10,13H,2,4-5,7-8H2,1H3/t9-,10-,11+,12-/m1/s1
InChIKeyUQXWUMNDMWNEQJ-WISYIIOYSA-N
XLogP1.26
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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6-(3-Hydroxybut-1-enyl)-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
CID 539381
(1R,3R,6S)-6-[(E,3R)-3-hydroxybut-1-enyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
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(1S,3S,6R)-6-[(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
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CID 163187699
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(1aR,4aR,5R,8aS)-4a-methyl-1a,2,5,6,7,8-hexahydronaphtho[4a,5-b]oxiren-5-ol
CID 10845092
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Frequently Asked Questions

What is the IUPAC name of (1aR,4aS,5R,8aS)-4a-(methoxymethyl)-1a,2,5,6,7,8-hexahydronaphtho[4a,5-b]oxiren-5-ol?
The IUPAC name of (1aR,4aS,5R,8aS)-4a-(methoxymethyl)-1a,2,5,6,7,8-hexahydronaphtho[4a,5-b]oxiren-5-ol (CID 11333297) is (1aR,4aS,5R,8aS)-4a-(methoxymethyl)-1a,2,5,6,7,8-hexahydronaphtho[4a,5-b]oxiren-5-ol.
What is the SMILES notation for (1aR,4aS,5R,8aS)-4a-(methoxymethyl)-1a,2,5,6,7,8-hexahydronaphtho[4a,5-b]oxiren-5-ol?
The canonical SMILES for (1aR,4aS,5R,8aS)-4a-(methoxymethyl)-1a,2,5,6,7,8-hexahydronaphtho[4a,5-b]oxiren-5-ol is COC[C@]12C=CC[C@H]3O[C@]31CCC[C@H]2O.
What is the InChIKey of (1aR,4aS,5R,8aS)-4a-(methoxymethyl)-1a,2,5,6,7,8-hexahydronaphtho[4a,5-b]oxiren-5-ol?
The InChIKey is UQXWUMNDMWNEQJ-WISYIIOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-14-8-11-6-3-5-10-12(11,15-10)7-2-4-9(11)13/h3,6,9-10,13H,2,4-5,7-8H2,1H3/t9-,10-,11+,12-/m1/s1.
What are the key properties of (1aR,4aS,5R,8aS)-4a-(methoxymethyl)-1a,2,5,6,7,8-hexahydronaphtho[4a,5-b]oxiren-5-ol?
(1aR,4aS,5R,8aS)-4a-(methoxymethyl)-1a,2,5,6,7,8-hexahydronaphtho[4a,5-b]oxiren-5-ol has a molecular weight of 210.27 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,4aS,5R,8aS)-4a-(methoxymethyl)-1a,2,5,6,7,8-hexahydronaphtho[4a,5-b]oxiren-5-ol is sourced from PubChem (CID 11333297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).