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

C11H16O2 — CID 10749877

IUPAC(1aS,4aR,5R,8aR)-4a-methyl-1a,2,5,6,7,8-hexahydronaphtho[4a,5-b]oxiren-5-ol
SMILESC[C@]12C=CC[C@@H]3O[C@@]31CCC[C@H]2O
InChIInChI=1S/C11H16O2/c1-10-6-3-5-9-11(10,13-9)7-2-4-8(10)12/h3,6,8-9,12H,2,4-5,7H2,1H3/t8-,9+,10-,11+/m1/s1
InChIKeyHKBJUBMZGIRZAB-YTWAJWBKSA-N
MW180.25 g/mol
LogP1.63
Rot. Bonds

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

(1aS,4aR,5R,8aR)-4a-methyl-1a,2,5,6,7,8-hexahydronaphtho[4a,5-b]oxiren-5-ol (PubChem CID 10749877) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (1aS,4aR,5R,8aR)-4a-methyl-1a,2,5,6,7,8-hexahydronaphtho[4a,5-b]oxiren-5-ol.

Molecular Properties

Compound Name(1aS,4aR,5R,8aR)-4a-methyl-1a,2,5,6,7,8-hexahydronaphtho[4a,5-b]oxiren-5-ol
PubChem CID10749877
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(1aS,4aR,5R,8aR)-4a-methyl-1a,2,5,6,7,8-hexahydronaphtho[4a,5-b]oxiren-5-ol
SMILESC[C@]12C=CC[C@@H]3O[C@@]31CCC[C@H]2O
InChIInChI=1S/C11H16O2/c1-10-6-3-5-9-11(10,13-9)7-2-4-8(10)12/h3,6,8-9,12H,2,4-5,7H2,1H3/t8-,9+,10-,11+/m1/s1
InChIKeyHKBJUBMZGIRZAB-YTWAJWBKSA-N
XLogP1.63
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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(1R,3S,6S)-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
CID 163187699
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(1r,3s,4r,7r,10r)-Eudesm-5-ene-1,3,11-triol
CID 172432349
(1aR,4aR,5R,8aS)-4a-methyl-1a,2,5,6,7,8-hexahydronaphtho[4a,5-b]oxiren-5-ol
CID 10845092
(1aR,4aS,5R,8aS)-4a-(methoxymethyl)-1a,2,5,6,7,8-hexahydronaphtho[4a,5-b]oxiren-5-ol
CID 11333297

Frequently Asked Questions

What is the IUPAC name of (1aS,4aR,5R,8aR)-4a-methyl-1a,2,5,6,7,8-hexahydronaphtho[4a,5-b]oxiren-5-ol?
The IUPAC name of (1aS,4aR,5R,8aR)-4a-methyl-1a,2,5,6,7,8-hexahydronaphtho[4a,5-b]oxiren-5-ol (CID 10749877) is (1aS,4aR,5R,8aR)-4a-methyl-1a,2,5,6,7,8-hexahydronaphtho[4a,5-b]oxiren-5-ol.
What is the SMILES notation for (1aS,4aR,5R,8aR)-4a-methyl-1a,2,5,6,7,8-hexahydronaphtho[4a,5-b]oxiren-5-ol?
The canonical SMILES for (1aS,4aR,5R,8aR)-4a-methyl-1a,2,5,6,7,8-hexahydronaphtho[4a,5-b]oxiren-5-ol is C[C@]12C=CC[C@@H]3O[C@@]31CCC[C@H]2O.
What is the InChIKey of (1aS,4aR,5R,8aR)-4a-methyl-1a,2,5,6,7,8-hexahydronaphtho[4a,5-b]oxiren-5-ol?
The InChIKey is HKBJUBMZGIRZAB-YTWAJWBKSA-N. The full InChI is InChI=1S/C11H16O2/c1-10-6-3-5-9-11(10,13-9)7-2-4-8(10)12/h3,6,8-9,12H,2,4-5,7H2,1H3/t8-,9+,10-,11+/m1/s1.
What are the key properties of (1aS,4aR,5R,8aR)-4a-methyl-1a,2,5,6,7,8-hexahydronaphtho[4a,5-b]oxiren-5-ol?
(1aS,4aR,5R,8aR)-4a-methyl-1a,2,5,6,7,8-hexahydronaphtho[4a,5-b]oxiren-5-ol has a molecular weight of 180.25 g/mol, XLogP of 1.63, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,4aR,5R,8aR)-4a-methyl-1a,2,5,6,7,8-hexahydronaphtho[4a,5-b]oxiren-5-ol is sourced from PubChem (CID 10749877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).