(1S,2R,3R,4S,6S,7R,8S,9R,10S,12R)-4-benzyl-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane

C18H18O — CID 124724116

IUPAC(1S,2R,3R,4S,6S,7R,8S,9R,10S,12R)-4-benzyl-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane
SMILESc1ccc(C[C@@]23O[C@@H]4[C@@H]5[C@@H]6[C@@H]7C[C@@H]([C@H]6[C@@H]52)[C@@H]3[C@@H]74)cc1
InChIInChI=1S/C18H18O/c1-2-4-8(5-3-1)7-18-15-10-6-9-11-12(10)16(18)14(11)17(19-18)13(9)15/h1-5,9-17H,6-7H2/t9-,10-,11+,12+,13+,14+,15+,16-,17-,18-/m0/s1
InChIKeyYBHLPFYTGOCVOD-FTBTZSRISA-N
MW250.34 g/mol
LogP2.75
Rot. Bonds2

About (1S,2R,3R,4S,6S,7R,8S,9R,10S,12R)-4-benzyl-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane

(1S,2R,3R,4S,6S,7R,8S,9R,10S,12R)-4-benzyl-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane (PubChem CID 124724116) has the molecular formula C18H18O and a molecular weight of 250.34 g/mol. Its IUPAC name is (1S,2R,3R,4S,6S,7R,8S,9R,10S,12R)-4-benzyl-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane.

Molecular Properties

Compound Name(1S,2R,3R,4S,6S,7R,8S,9R,10S,12R)-4-benzyl-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane
PubChem CID124724116
Molecular FormulaC18H18O
Molecular Weight250.34 g/mol
Exact Mass250.14
IUPAC Name(1S,2R,3R,4S,6S,7R,8S,9R,10S,12R)-4-benzyl-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane
SMILESc1ccc(C[C@@]23O[C@@H]4[C@@H]5[C@@H]6[C@@H]7C[C@@H]([C@H]6[C@@H]52)[C@@H]3[C@@H]74)cc1
InChIInChI=1S/C18H18O/c1-2-4-8(5-3-1)7-18-15-10-6-9-11-12(10)16(18)14(11)17(19-18)13(9)15/h1-5,9-17H,6-7H2/t9-,10-,11+,12+,13+,14+,15+,16-,17-,18-/m0/s1
InChIKeyYBHLPFYTGOCVOD-FTBTZSRISA-N
XLogP2.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (1S,2R,3R,4S,6S,7R,8S,9R,10S,12R)-4-benzyl-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4S,6S,7R,8S,9R,10S,12R)-4-benzyl-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane?
The IUPAC name of (1S,2R,3R,4S,6S,7R,8S,9R,10S,12R)-4-benzyl-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane (CID 124724116) is (1S,2R,3R,4S,6S,7R,8S,9R,10S,12R)-4-benzyl-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane.
What is the SMILES notation for (1S,2R,3R,4S,6S,7R,8S,9R,10S,12R)-4-benzyl-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane?
The canonical SMILES for (1S,2R,3R,4S,6S,7R,8S,9R,10S,12R)-4-benzyl-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane is c1ccc(C[C@@]23O[C@@H]4[C@@H]5[C@@H]6[C@@H]7C[C@@H]([C@H]6[C@@H]52)[C@@H]3[C@@H]74)cc1.
What is the InChIKey of (1S,2R,3R,4S,6S,7R,8S,9R,10S,12R)-4-benzyl-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane?
The InChIKey is YBHLPFYTGOCVOD-FTBTZSRISA-N. The full InChI is InChI=1S/C18H18O/c1-2-4-8(5-3-1)7-18-15-10-6-9-11-12(10)16(18)14(11)17(19-18)13(9)15/h1-5,9-17H,6-7H2/t9-,10-,11+,12+,13+,14+,15+,16-,17-,18-/m0/s1.
What are the key properties of (1S,2R,3R,4S,6S,7R,8S,9R,10S,12R)-4-benzyl-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane?
(1S,2R,3R,4S,6S,7R,8S,9R,10S,12R)-4-benzyl-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane has a molecular weight of 250.34 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4S,6S,7R,8S,9R,10S,12R)-4-benzyl-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane is sourced from PubChem (CID 124724116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).