7-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-1,3-benzoxazol-6-ol

C22H29NO2 — CID 10497318

IUPAC7-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-1,3-benzoxazol-6-ol
SMILESCC1=CCC[C@H]2[C@](C)(Cc3c(O)ccc4ncoc34)[C@@H](C)CC[C@]12C
InChIInChI=1S/C22H29NO2/c1-14-6-5-7-19-21(14,3)11-10-15(2)22(19,4)12-16-18(24)9-8-17-20(16)25-13-23-17/h6,8-9,13,15,19,24H,5,7,10-12H2,1-4H3/t15-,19+,21+,22+/m0/s1
InChIKeyLXWIJLMRFWGTQK-SFPRVHAESA-N
MW339.48 g/mol
LogP5.87
Rot. Bonds2

About 7-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-1,3-benzoxazol-6-ol

7-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-1,3-benzoxazol-6-ol (PubChem CID 10497318) has the molecular formula C22H29NO2 and a molecular weight of 339.48 g/mol. Its IUPAC name is 7-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-1,3-benzoxazol-6-ol.

Molecular Properties

Compound Name7-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-1,3-benzoxazol-6-ol
PubChem CID10497318
Molecular FormulaC22H29NO2
Molecular Weight339.48 g/mol
Exact Mass339.22
IUPAC Name7-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-1,3-benzoxazol-6-ol
SMILESCC1=CCC[C@H]2[C@](C)(Cc3c(O)ccc4ncoc34)[C@@H](C)CC[C@]12C
InChIInChI=1S/C22H29NO2/c1-14-6-5-7-19-21(14,3)11-10-15(2)22(19,4)12-16-18(24)9-8-17-20(16)25-13-23-17/h6,8-9,13,15,19,24H,5,7,10-12H2,1-4H3/t15-,19+,21+,22+/m0/s1
InChIKeyLXWIJLMRFWGTQK-SFPRVHAESA-N
XLogP5.87
TPSA46.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.48
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-1,3-benzoxazol-6-ol with MolForge

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Related Compounds

2-(5-Hydroxy-naphthalen-1-YL)-1,3-benzooxazol-6-OL
CID 4369550
2-(6-Hydroxynaphthalen-1-yl)benzo(d)oxazol-6-ol
CID 10062042
2-(2-Adamantylidenemethyl)-1,3-benzoxazol-6-ol
CID 22733402
2-[(1S)-5-[3-(1,3-benzoxazol-6-yloxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 24776385
2-(6-Hydroxynaphthalen-2-yl)benzo[d]oxazol-6-ol
CID 135449109
5-Methoxy-2-methyl-7-(((1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl)methyl)benzo[d]oxazol-6-ol
CID 76335685
1,3-Benzoxazol-6-ol
CID 11693915
2-Naphthalen-1-yl-benzooxazol-6-ol
CID 10244394
2-(4-Hydroxy-naphthalen-1-yl)-benzooxazol-6-ol
CID 135503567
Nakijinol B
CID 50994610
(8S,11R,13S,14S,17S)-11-(1,3-benzoxazol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 57403004
2-(5-Hydroxy-7-methylnaphthalen-1-yl)benzo[d]oxazol-6-ol
CID 135508382

Frequently Asked Questions

What is the IUPAC name of 7-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-1,3-benzoxazol-6-ol?
The IUPAC name of 7-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-1,3-benzoxazol-6-ol (CID 10497318) is 7-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-1,3-benzoxazol-6-ol.
What is the SMILES notation for 7-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-1,3-benzoxazol-6-ol?
The canonical SMILES for 7-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-1,3-benzoxazol-6-ol is CC1=CCC[C@H]2[C@](C)(Cc3c(O)ccc4ncoc34)[C@@H](C)CC[C@]12C.
What is the InChIKey of 7-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-1,3-benzoxazol-6-ol?
The InChIKey is LXWIJLMRFWGTQK-SFPRVHAESA-N. The full InChI is InChI=1S/C22H29NO2/c1-14-6-5-7-19-21(14,3)11-10-15(2)22(19,4)12-16-18(24)9-8-17-20(16)25-13-23-17/h6,8-9,13,15,19,24H,5,7,10-12H2,1-4H3/t15-,19+,21+,22+/m0/s1.
What are the key properties of 7-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-1,3-benzoxazol-6-ol?
7-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-1,3-benzoxazol-6-ol has a molecular weight of 339.48 g/mol, XLogP of 5.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-1,3-benzoxazol-6-ol is sourced from PubChem (CID 10497318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).