(6aR,11aS)-7,7,11a-trimethyl-4-propan-2-yl-5,6,6a,11-tetrahydronaphtho[1,2-f][1,2]benzoxazol-3-ol

C21H27NO2 — CID 71458440

IUPAC(6aR,11aS)-7,7,11a-trimethyl-4-propan-2-yl-5,6,6a,11-tetrahydronaphtho[1,2-f][1,2]benzoxazol-3-ol
SMILESCC(C)c1c(O)ccc2c1CC[C@H]1C(C)(C)c3oncc3C[C@]21C
InChIInChI=1S/C21H27NO2/c1-12(2)18-14-6-9-17-20(3,4)19-13(11-22-24-19)10-21(17,5)15(14)7-8-16(18)23/h7-8,11-12,17,23H,6,9-10H2,1-5H3/t17-,21+/m0/s1
InChIKeyOROBONKLQJBVDE-LAUBAEHRSA-N
MW325.45 g/mol
LogP4.86
Rot. Bonds1

About (6aR,11aS)-7,7,11a-trimethyl-4-propan-2-yl-5,6,6a,11-tetrahydronaphtho[1,2-f][1,2]benzoxazol-3-ol

(6aR,11aS)-7,7,11a-trimethyl-4-propan-2-yl-5,6,6a,11-tetrahydronaphtho[1,2-f][1,2]benzoxazol-3-ol (PubChem CID 71458440) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is (6aR,11aS)-7,7,11a-trimethyl-4-propan-2-yl-5,6,6a,11-tetrahydronaphtho[1,2-f][1,2]benzoxazol-3-ol.

Molecular Properties

Compound Name(6aR,11aS)-7,7,11a-trimethyl-4-propan-2-yl-5,6,6a,11-tetrahydronaphtho[1,2-f][1,2]benzoxazol-3-ol
PubChem CID71458440
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name(6aR,11aS)-7,7,11a-trimethyl-4-propan-2-yl-5,6,6a,11-tetrahydronaphtho[1,2-f][1,2]benzoxazol-3-ol
SMILESCC(C)c1c(O)ccc2c1CC[C@H]1C(C)(C)c3oncc3C[C@]21C
InChIInChI=1S/C21H27NO2/c1-12(2)18-14-6-9-17-20(3,4)19-13(11-22-24-19)10-21(17,5)15(14)7-8-16(18)23/h7-8,11-12,17,23H,6,9-10H2,1-5H3/t17-,21+/m0/s1
InChIKeyOROBONKLQJBVDE-LAUBAEHRSA-N
XLogP4.86
TPSA46.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6aR,11aS)-7,7,11a-trimethyl-4-propan-2-yl-5,6,6a,11-tetrahydronaphtho[1,2-f][1,2]benzoxazol-3-ol?
The IUPAC name of (6aR,11aS)-7,7,11a-trimethyl-4-propan-2-yl-5,6,6a,11-tetrahydronaphtho[1,2-f][1,2]benzoxazol-3-ol (CID 71458440) is (6aR,11aS)-7,7,11a-trimethyl-4-propan-2-yl-5,6,6a,11-tetrahydronaphtho[1,2-f][1,2]benzoxazol-3-ol.
What is the SMILES notation for (6aR,11aS)-7,7,11a-trimethyl-4-propan-2-yl-5,6,6a,11-tetrahydronaphtho[1,2-f][1,2]benzoxazol-3-ol?
The canonical SMILES for (6aR,11aS)-7,7,11a-trimethyl-4-propan-2-yl-5,6,6a,11-tetrahydronaphtho[1,2-f][1,2]benzoxazol-3-ol is CC(C)c1c(O)ccc2c1CC[C@H]1C(C)(C)c3oncc3C[C@]21C.
What is the InChIKey of (6aR,11aS)-7,7,11a-trimethyl-4-propan-2-yl-5,6,6a,11-tetrahydronaphtho[1,2-f][1,2]benzoxazol-3-ol?
The InChIKey is OROBONKLQJBVDE-LAUBAEHRSA-N. The full InChI is InChI=1S/C21H27NO2/c1-12(2)18-14-6-9-17-20(3,4)19-13(11-22-24-19)10-21(17,5)15(14)7-8-16(18)23/h7-8,11-12,17,23H,6,9-10H2,1-5H3/t17-,21+/m0/s1.
What are the key properties of (6aR,11aS)-7,7,11a-trimethyl-4-propan-2-yl-5,6,6a,11-tetrahydronaphtho[1,2-f][1,2]benzoxazol-3-ol?
(6aR,11aS)-7,7,11a-trimethyl-4-propan-2-yl-5,6,6a,11-tetrahydronaphtho[1,2-f][1,2]benzoxazol-3-ol has a molecular weight of 325.45 g/mol, XLogP of 4.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,11aS)-7,7,11a-trimethyl-4-propan-2-yl-5,6,6a,11-tetrahydronaphtho[1,2-f][1,2]benzoxazol-3-ol is sourced from PubChem (CID 71458440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).