(1S,2S,4R)-2-[2-(methoxymethyl)phenyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol

C18H26O2 — CID 10564279

IUPAC(1S,2S,4R)-2-[2-(methoxymethyl)phenyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
SMILESCOCc1ccccc1[C@@]1(O)C(C)(C)[C@@H]2CC[C@@]1(C)C2
InChIInChI=1S/C18H26O2/c1-16(2)14-9-10-17(3,11-14)18(16,19)15-8-6-5-7-13(15)12-20-4/h5-8,14,19H,9-12H2,1-4H3/t14-,17+,18-/m1/s1
InChIKeyMPLTYMOSPCABPQ-FHLIZLRMSA-N
MW274.40 g/mol
LogP3.87
Rot. Bonds3

About (1S,2S,4R)-2-[2-(methoxymethyl)phenyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol

(1S,2S,4R)-2-[2-(methoxymethyl)phenyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol (PubChem CID 10564279) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is (1S,2S,4R)-2-[2-(methoxymethyl)phenyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(1S,2S,4R)-2-[2-(methoxymethyl)phenyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
PubChem CID10564279
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name(1S,2S,4R)-2-[2-(methoxymethyl)phenyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
SMILESCOCc1ccccc1[C@@]1(O)C(C)(C)[C@@H]2CC[C@@]1(C)C2
InChIInChI=1S/C18H26O2/c1-16(2)14-9-10-17(3,11-14)18(16,19)15-8-6-5-7-13(15)12-20-4/h5-8,14,19H,9-12H2,1-4H3/t14-,17+,18-/m1/s1
InChIKeyMPLTYMOSPCABPQ-FHLIZLRMSA-N
XLogP3.87
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R)-2-[2-(methoxymethyl)phenyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (1S,2S,4R)-2-[2-(methoxymethyl)phenyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol (CID 10564279) is (1S,2S,4R)-2-[2-(methoxymethyl)phenyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for (1S,2S,4R)-2-[2-(methoxymethyl)phenyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (1S,2S,4R)-2-[2-(methoxymethyl)phenyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol is COCc1ccccc1[C@@]1(O)C(C)(C)[C@@H]2CC[C@@]1(C)C2.
What is the InChIKey of (1S,2S,4R)-2-[2-(methoxymethyl)phenyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol?
The InChIKey is MPLTYMOSPCABPQ-FHLIZLRMSA-N. The full InChI is InChI=1S/C18H26O2/c1-16(2)14-9-10-17(3,11-14)18(16,19)15-8-6-5-7-13(15)12-20-4/h5-8,14,19H,9-12H2,1-4H3/t14-,17+,18-/m1/s1.
What are the key properties of (1S,2S,4R)-2-[2-(methoxymethyl)phenyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol?
(1S,2S,4R)-2-[2-(methoxymethyl)phenyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol has a molecular weight of 274.40 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R)-2-[2-(methoxymethyl)phenyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 10564279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).