1-[(1S,2R)-3-methoxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]naphthalene

C21H26O — CID 134970588

IUPAC1-[(1S,2R)-3-methoxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]naphthalene
SMILESCOC1C2CC[C@@](C)([C@@H]1c1cccc3ccccc13)C2(C)C
InChIInChI=1S/C21H26O/c1-20(2)17-12-13-21(20,3)18(19(17)22-4)16-11-7-9-14-8-5-6-10-15(14)16/h5-11,17-19H,12-13H2,1-4H3/t17?,18-,19?,21+/m1/s1
InChIKeyXODBFUAPWRXADQ-DRDORILISA-N
MW294.44 g/mol
LogP5.39
Rot. Bonds2

About 1-[(1S,2R)-3-methoxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]naphthalene

1-[(1S,2R)-3-methoxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]naphthalene (PubChem CID 134970588) has the molecular formula C21H26O and a molecular weight of 294.44 g/mol. Its IUPAC name is 1-[(1S,2R)-3-methoxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]naphthalene.

Molecular Properties

Compound Name1-[(1S,2R)-3-methoxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]naphthalene
PubChem CID134970588
Molecular FormulaC21H26O
Molecular Weight294.44 g/mol
Exact Mass294.20
IUPAC Name1-[(1S,2R)-3-methoxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]naphthalene
SMILESCOC1C2CC[C@@](C)([C@@H]1c1cccc3ccccc13)C2(C)C
InChIInChI=1S/C21H26O/c1-20(2)17-12-13-21(20,3)18(19(17)22-4)16-11-7-9-14-8-5-6-10-15(14)16/h5-11,17-19H,12-13H2,1-4H3/t17?,18-,19?,21+/m1/s1
InChIKeyXODBFUAPWRXADQ-DRDORILISA-N
XLogP5.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.44
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R)-3-methoxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]naphthalene?
The IUPAC name of 1-[(1S,2R)-3-methoxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]naphthalene (CID 134970588) is 1-[(1S,2R)-3-methoxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]naphthalene.
What is the SMILES notation for 1-[(1S,2R)-3-methoxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]naphthalene?
The canonical SMILES for 1-[(1S,2R)-3-methoxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]naphthalene is COC1C2CC[C@@](C)([C@@H]1c1cccc3ccccc13)C2(C)C.
What is the InChIKey of 1-[(1S,2R)-3-methoxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]naphthalene?
The InChIKey is XODBFUAPWRXADQ-DRDORILISA-N. The full InChI is InChI=1S/C21H26O/c1-20(2)17-12-13-21(20,3)18(19(17)22-4)16-11-7-9-14-8-5-6-10-15(14)16/h5-11,17-19H,12-13H2,1-4H3/t17?,18-,19?,21+/m1/s1.
What are the key properties of 1-[(1S,2R)-3-methoxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]naphthalene?
1-[(1S,2R)-3-methoxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]naphthalene has a molecular weight of 294.44 g/mol, XLogP of 5.39, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R)-3-methoxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]naphthalene is sourced from PubChem (CID 134970588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).