(4aS,6S,8aR)-6-ethyl-4a,9,9-trimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1,2]benzoxazole

C16H25NO — CID 158141664

IUPAC(4aS,6S,8aR)-6-ethyl-4a,9,9-trimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1,2]benzoxazole
SMILESCC[C@H]1CC[C@H]2C(C)(C)c3oncc3C[C@]2(C)C1
InChIInChI=1S/C16H25NO/c1-5-11-6-7-13-15(2,3)14-12(10-17-18-14)9-16(13,4)8-11/h10-11,13H,5-9H2,1-4H3/t11-,13-,16-/m0/s1
InChIKeyNGYWOMJBCBMTHP-RBOXIYTFSA-N
MW247.38 g/mol
LogP4.34
Rot. Bonds1

About (4aS,6S,8aR)-6-ethyl-4a,9,9-trimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1,2]benzoxazole

(4aS,6S,8aR)-6-ethyl-4a,9,9-trimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1,2]benzoxazole (PubChem CID 158141664) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is (4aS,6S,8aR)-6-ethyl-4a,9,9-trimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1,2]benzoxazole.

Molecular Properties

Compound Name(4aS,6S,8aR)-6-ethyl-4a,9,9-trimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1,2]benzoxazole
PubChem CID158141664
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name(4aS,6S,8aR)-6-ethyl-4a,9,9-trimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1,2]benzoxazole
SMILESCC[C@H]1CC[C@H]2C(C)(C)c3oncc3C[C@]2(C)C1
InChIInChI=1S/C16H25NO/c1-5-11-6-7-13-15(2,3)14-12(10-17-18-14)9-16(13,4)8-11/h10-11,13H,5-9H2,1-4H3/t11-,13-,16-/m0/s1
InChIKeyNGYWOMJBCBMTHP-RBOXIYTFSA-N
XLogP4.34
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,6S,8aR)-6-ethyl-4a,9,9-trimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1,2]benzoxazole?
The IUPAC name of (4aS,6S,8aR)-6-ethyl-4a,9,9-trimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1,2]benzoxazole (CID 158141664) is (4aS,6S,8aR)-6-ethyl-4a,9,9-trimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1,2]benzoxazole.
What is the SMILES notation for (4aS,6S,8aR)-6-ethyl-4a,9,9-trimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1,2]benzoxazole?
The canonical SMILES for (4aS,6S,8aR)-6-ethyl-4a,9,9-trimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1,2]benzoxazole is CC[C@H]1CC[C@H]2C(C)(C)c3oncc3C[C@]2(C)C1.
What is the InChIKey of (4aS,6S,8aR)-6-ethyl-4a,9,9-trimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1,2]benzoxazole?
The InChIKey is NGYWOMJBCBMTHP-RBOXIYTFSA-N. The full InChI is InChI=1S/C16H25NO/c1-5-11-6-7-13-15(2,3)14-12(10-17-18-14)9-16(13,4)8-11/h10-11,13H,5-9H2,1-4H3/t11-,13-,16-/m0/s1.
What are the key properties of (4aS,6S,8aR)-6-ethyl-4a,9,9-trimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1,2]benzoxazole?
(4aS,6S,8aR)-6-ethyl-4a,9,9-trimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1,2]benzoxazole has a molecular weight of 247.38 g/mol, XLogP of 4.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6S,8aR)-6-ethyl-4a,9,9-trimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1,2]benzoxazole is sourced from PubChem (CID 158141664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).