(1S,3S,6S,7S,9S)-1,7-dimethyl-9-[(2-methylphenyl)methoxy]-2-oxatricyclo[4.3.1.03,7]decane

C19H26O2 — CID 67807049

IUPAC(1S,3S,6S,7S,9S)-1,7-dimethyl-9-[(2-methylphenyl)methoxy]-2-oxatricyclo[4.3.1.03,7]decane
SMILESCc1ccccc1CO[C@H]1C[C@@]2(C)[C@H]3CC[C@@H]2O[C@@]1(C)C3
InChIInChI=1S/C19H26O2/c1-13-6-4-5-7-14(13)12-20-17-11-18(2)15-8-9-16(18)21-19(17,3)10-15/h4-7,15-17H,8-12H2,1-3H3/t15-,16-,17-,18-,19-/m0/s1
InChIKeyLKQWHMBPBVWJNX-VMXHOPILSA-N
MW286.41 g/mol
LogP4.25
Rot. Bonds3

About (1S,3S,6S,7S,9S)-1,7-dimethyl-9-[(2-methylphenyl)methoxy]-2-oxatricyclo[4.3.1.03,7]decane

(1S,3S,6S,7S,9S)-1,7-dimethyl-9-[(2-methylphenyl)methoxy]-2-oxatricyclo[4.3.1.03,7]decane (PubChem CID 67807049) has the molecular formula C19H26O2 and a molecular weight of 286.41 g/mol. Its IUPAC name is (1S,3S,6S,7S,9S)-1,7-dimethyl-9-[(2-methylphenyl)methoxy]-2-oxatricyclo[4.3.1.03,7]decane.

Molecular Properties

Compound Name(1S,3S,6S,7S,9S)-1,7-dimethyl-9-[(2-methylphenyl)methoxy]-2-oxatricyclo[4.3.1.03,7]decane
PubChem CID67807049
Molecular FormulaC19H26O2
Molecular Weight286.41 g/mol
Exact Mass286.19
IUPAC Name(1S,3S,6S,7S,9S)-1,7-dimethyl-9-[(2-methylphenyl)methoxy]-2-oxatricyclo[4.3.1.03,7]decane
SMILESCc1ccccc1CO[C@H]1C[C@@]2(C)[C@H]3CC[C@@H]2O[C@@]1(C)C3
InChIInChI=1S/C19H26O2/c1-13-6-4-5-7-14(13)12-20-17-11-18(2)15-8-9-16(18)21-19(17,3)10-15/h4-7,15-17H,8-12H2,1-3H3/t15-,16-,17-,18-,19-/m0/s1
InChIKeyLKQWHMBPBVWJNX-VMXHOPILSA-N
XLogP4.25
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,6S,7S,9S)-1,7-dimethyl-9-[(2-methylphenyl)methoxy]-2-oxatricyclo[4.3.1.03,7]decane?
The IUPAC name of (1S,3S,6S,7S,9S)-1,7-dimethyl-9-[(2-methylphenyl)methoxy]-2-oxatricyclo[4.3.1.03,7]decane (CID 67807049) is (1S,3S,6S,7S,9S)-1,7-dimethyl-9-[(2-methylphenyl)methoxy]-2-oxatricyclo[4.3.1.03,7]decane.
What is the SMILES notation for (1S,3S,6S,7S,9S)-1,7-dimethyl-9-[(2-methylphenyl)methoxy]-2-oxatricyclo[4.3.1.03,7]decane?
The canonical SMILES for (1S,3S,6S,7S,9S)-1,7-dimethyl-9-[(2-methylphenyl)methoxy]-2-oxatricyclo[4.3.1.03,7]decane is Cc1ccccc1CO[C@H]1C[C@@]2(C)[C@H]3CC[C@@H]2O[C@@]1(C)C3.
What is the InChIKey of (1S,3S,6S,7S,9S)-1,7-dimethyl-9-[(2-methylphenyl)methoxy]-2-oxatricyclo[4.3.1.03,7]decane?
The InChIKey is LKQWHMBPBVWJNX-VMXHOPILSA-N. The full InChI is InChI=1S/C19H26O2/c1-13-6-4-5-7-14(13)12-20-17-11-18(2)15-8-9-16(18)21-19(17,3)10-15/h4-7,15-17H,8-12H2,1-3H3/t15-,16-,17-,18-,19-/m0/s1.
What are the key properties of (1S,3S,6S,7S,9S)-1,7-dimethyl-9-[(2-methylphenyl)methoxy]-2-oxatricyclo[4.3.1.03,7]decane?
(1S,3S,6S,7S,9S)-1,7-dimethyl-9-[(2-methylphenyl)methoxy]-2-oxatricyclo[4.3.1.03,7]decane has a molecular weight of 286.41 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,6S,7S,9S)-1,7-dimethyl-9-[(2-methylphenyl)methoxy]-2-oxatricyclo[4.3.1.03,7]decane is sourced from PubChem (CID 67807049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).