(5aR,8R,9aS,9bR)-6-ethenyl-5a,7,9b-trimethyl-1,4,5,8,9,9a-hexahydrobenzo[e][2,1]benzoxazol-8-ol

C32H46N2O4 — CID 139193831

IUPAC(5aR,8R,9aS,9bR)-6-ethenyl-5a,7,9b-trimethyl-1,4,5,8,9,9a-hexahydrobenzo[e][2,1]benzoxazol-8-ol
SMILESC=CC1=C(C)[C@H](O)C[C@@H]2[C@@]3(C)CON=C3CC[C@@]12C.C=CC1=C(C)[C@H](O)C[C@@H]2[C@@]3(C)CON=C3CC[C@@]12C
InChIInChI=1S/2C16H23NO2/c2*1-5-11-10(2)12(18)8-13-15(11,3)7-6-14-16(13,4)9-19-17-14/h2*5,12-13,18H,1,6-9H2,2-4H3/t2*12-,13+,15+,16-/m11/s1
InChIKeyVJXNRZGVFVUGLN-AREFDJNFSA-N
MW522.73 g/mol
LogP6.12
Rot. Bonds2

About (5aR,8R,9aS,9bR)-6-ethenyl-5a,7,9b-trimethyl-1,4,5,8,9,9a-hexahydrobenzo[e][2,1]benzoxazol-8-ol

(5aR,8R,9aS,9bR)-6-ethenyl-5a,7,9b-trimethyl-1,4,5,8,9,9a-hexahydrobenzo[e][2,1]benzoxazol-8-ol (PubChem CID 139193831) has the molecular formula C32H46N2O4 and a molecular weight of 522.73 g/mol. Its IUPAC name is (5aR,8R,9aS,9bR)-6-ethenyl-5a,7,9b-trimethyl-1,4,5,8,9,9a-hexahydrobenzo[e][2,1]benzoxazol-8-ol.

Molecular Properties

Compound Name(5aR,8R,9aS,9bR)-6-ethenyl-5a,7,9b-trimethyl-1,4,5,8,9,9a-hexahydrobenzo[e][2,1]benzoxazol-8-ol
PubChem CID139193831
Molecular FormulaC32H46N2O4
Molecular Weight522.73 g/mol
Exact Mass522.35
IUPAC Name(5aR,8R,9aS,9bR)-6-ethenyl-5a,7,9b-trimethyl-1,4,5,8,9,9a-hexahydrobenzo[e][2,1]benzoxazol-8-ol
SMILESC=CC1=C(C)[C@H](O)C[C@@H]2[C@@]3(C)CON=C3CC[C@@]12C.C=CC1=C(C)[C@H](O)C[C@@H]2[C@@]3(C)CON=C3CC[C@@]12C
InChIInChI=1S/2C16H23NO2/c2*1-5-11-10(2)12(18)8-13-15(11,3)7-6-14-16(13,4)9-19-17-14/h2*5,12-13,18H,1,6-9H2,2-4H3/t2*12-,13+,15+,16-/m11/s1
InChIKeyVJXNRZGVFVUGLN-AREFDJNFSA-N
XLogP6.12
TPSA83.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.73
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (5aR,8R,9aS,9bR)-6-ethenyl-5a,7,9b-trimethyl-1,4,5,8,9,9a-hexahydrobenzo[e][2,1]benzoxazol-8-ol with MolForge

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Related Compounds

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CID 101476358
5-ethenylsulfanyl-6-methyl-4,4-dioxo-4λ6-thiaspiro[2.5]oct-5-en-7-ol
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2,3,4,4-tetramethylcyclohex-2-en-1-ol
CID 21015437
7-ethenyl-1,1,4a,8-tetramethyl-3,4,4b,5,8a,9,10,10a-octahydrophenanthrene-2,6-dione
CID 14864253
3,6-bis(ethenyl)-2,4-dimethylbicyclo[2.2.2]oct-2-en-1-ol
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2-trimethylsilylethyl 3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
CID 552875
(1S)-2,4,4-trimethyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohex-2-en-1-ol
CID 90799403
(2S,4aS)-5-ethenyl-1,1,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-ol
CID 15699930
(2S,3R,4R,4bS,8aR)-2-ethenyl-3,4-dihydroxy-2,4b,8,8-tetramethyl-4,5,6,8a,9,10-hexahydro-3H-phenanthrene-1,7-dione
CID 162917366
(4aS,4bS,7S,9S,10aS)-7-ethenyl-9-hydroxy-1,1,4a,7-tetramethyl-2,3,4b,5,6,9,10,10a-octahydrophenanthren-4-one
CID 22297702
2-ethenyl-3,4-dihydroxy-2,4b,8,8-tetramethyl-4,5,6,8a,9,10-hexahydro-3H-phenanthrene-1,7-dione
CID 162917365

Frequently Asked Questions

What is the IUPAC name of (5aR,8R,9aS,9bR)-6-ethenyl-5a,7,9b-trimethyl-1,4,5,8,9,9a-hexahydrobenzo[e][2,1]benzoxazol-8-ol?
The IUPAC name of (5aR,8R,9aS,9bR)-6-ethenyl-5a,7,9b-trimethyl-1,4,5,8,9,9a-hexahydrobenzo[e][2,1]benzoxazol-8-ol (CID 139193831) is (5aR,8R,9aS,9bR)-6-ethenyl-5a,7,9b-trimethyl-1,4,5,8,9,9a-hexahydrobenzo[e][2,1]benzoxazol-8-ol.
What is the SMILES notation for (5aR,8R,9aS,9bR)-6-ethenyl-5a,7,9b-trimethyl-1,4,5,8,9,9a-hexahydrobenzo[e][2,1]benzoxazol-8-ol?
The canonical SMILES for (5aR,8R,9aS,9bR)-6-ethenyl-5a,7,9b-trimethyl-1,4,5,8,9,9a-hexahydrobenzo[e][2,1]benzoxazol-8-ol is C=CC1=C(C)[C@H](O)C[C@@H]2[C@@]3(C)CON=C3CC[C@@]12C.C=CC1=C(C)[C@H](O)C[C@@H]2[C@@]3(C)CON=C3CC[C@@]12C.
What is the InChIKey of (5aR,8R,9aS,9bR)-6-ethenyl-5a,7,9b-trimethyl-1,4,5,8,9,9a-hexahydrobenzo[e][2,1]benzoxazol-8-ol?
The InChIKey is VJXNRZGVFVUGLN-AREFDJNFSA-N. The full InChI is InChI=1S/2C16H23NO2/c2*1-5-11-10(2)12(18)8-13-15(11,3)7-6-14-16(13,4)9-19-17-14/h2*5,12-13,18H,1,6-9H2,2-4H3/t2*12-,13+,15+,16-/m11/s1.
What are the key properties of (5aR,8R,9aS,9bR)-6-ethenyl-5a,7,9b-trimethyl-1,4,5,8,9,9a-hexahydrobenzo[e][2,1]benzoxazol-8-ol?
(5aR,8R,9aS,9bR)-6-ethenyl-5a,7,9b-trimethyl-1,4,5,8,9,9a-hexahydrobenzo[e][2,1]benzoxazol-8-ol has a molecular weight of 522.73 g/mol, XLogP of 6.12, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,8R,9aS,9bR)-6-ethenyl-5a,7,9b-trimethyl-1,4,5,8,9,9a-hexahydrobenzo[e][2,1]benzoxazol-8-ol is sourced from PubChem (CID 139193831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).