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

C18H28N2O2 — CID 155139571

IUPAC(4aR,6S,8aR)-4a,9,9-trimethyl-6-morpholin-4-yl-4,5,6,7,8,8a-hexahydrobenzo[f][1,2]benzoxazole
SMILESCC1(C)c2oncc2C[C@]2(C)C[C@@H](N3CCOCC3)CC[C@@H]12
InChIInChI=1S/C18H28N2O2/c1-17(2)15-5-4-14(20-6-8-21-9-7-20)11-18(15,3)10-13-12-19-22-16(13)17/h12,14-15H,4-11H2,1-3H3/t14-,15-,18+/m0/s1
InChIKeySEYSULIXICDKFH-RLFYNMQTSA-N
MW304.43 g/mol
LogP3.02
Rot. Bonds1

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

(4aR,6S,8aR)-4a,9,9-trimethyl-6-morpholin-4-yl-4,5,6,7,8,8a-hexahydrobenzo[f][1,2]benzoxazole (PubChem CID 155139571) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is (4aR,6S,8aR)-4a,9,9-trimethyl-6-morpholin-4-yl-4,5,6,7,8,8a-hexahydrobenzo[f][1,2]benzoxazole.

Molecular Properties

Compound Name(4aR,6S,8aR)-4a,9,9-trimethyl-6-morpholin-4-yl-4,5,6,7,8,8a-hexahydrobenzo[f][1,2]benzoxazole
PubChem CID155139571
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name(4aR,6S,8aR)-4a,9,9-trimethyl-6-morpholin-4-yl-4,5,6,7,8,8a-hexahydrobenzo[f][1,2]benzoxazole
SMILESCC1(C)c2oncc2C[C@]2(C)C[C@@H](N3CCOCC3)CC[C@@H]12
InChIInChI=1S/C18H28N2O2/c1-17(2)15-5-4-14(20-6-8-21-9-7-20)11-18(15,3)10-13-12-19-22-16(13)17/h12,14-15H,4-11H2,1-3H3/t14-,15-,18+/m0/s1
InChIKeySEYSULIXICDKFH-RLFYNMQTSA-N
XLogP3.02
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aR,6S,8aR)-4a,9,9-trimethyl-6-morpholin-4-yl-4,5,6,7,8,8a-hexahydrobenzo[f][1,2]benzoxazole?
The IUPAC name of (4aR,6S,8aR)-4a,9,9-trimethyl-6-morpholin-4-yl-4,5,6,7,8,8a-hexahydrobenzo[f][1,2]benzoxazole (CID 155139571) is (4aR,6S,8aR)-4a,9,9-trimethyl-6-morpholin-4-yl-4,5,6,7,8,8a-hexahydrobenzo[f][1,2]benzoxazole.
What is the SMILES notation for (4aR,6S,8aR)-4a,9,9-trimethyl-6-morpholin-4-yl-4,5,6,7,8,8a-hexahydrobenzo[f][1,2]benzoxazole?
The canonical SMILES for (4aR,6S,8aR)-4a,9,9-trimethyl-6-morpholin-4-yl-4,5,6,7,8,8a-hexahydrobenzo[f][1,2]benzoxazole is CC1(C)c2oncc2C[C@]2(C)C[C@@H](N3CCOCC3)CC[C@@H]12.
What is the InChIKey of (4aR,6S,8aR)-4a,9,9-trimethyl-6-morpholin-4-yl-4,5,6,7,8,8a-hexahydrobenzo[f][1,2]benzoxazole?
The InChIKey is SEYSULIXICDKFH-RLFYNMQTSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-17(2)15-5-4-14(20-6-8-21-9-7-20)11-18(15,3)10-13-12-19-22-16(13)17/h12,14-15H,4-11H2,1-3H3/t14-,15-,18+/m0/s1.
What are the key properties of (4aR,6S,8aR)-4a,9,9-trimethyl-6-morpholin-4-yl-4,5,6,7,8,8a-hexahydrobenzo[f][1,2]benzoxazole?
(4aR,6S,8aR)-4a,9,9-trimethyl-6-morpholin-4-yl-4,5,6,7,8,8a-hexahydrobenzo[f][1,2]benzoxazole has a molecular weight of 304.43 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,8aR)-4a,9,9-trimethyl-6-morpholin-4-yl-4,5,6,7,8,8a-hexahydrobenzo[f][1,2]benzoxazole is sourced from PubChem (CID 155139571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).