(1S,7R,10R,11R)-11-(hydroxymethyl)-7-methyl-10-propan-2-yl-4-oxatricyclo[5.3.1.02,6]undec-2(6)-en-3-one

C15H22O3 — CID 53360555

IUPAC(1S,7R,10R,11R)-11-(hydroxymethyl)-7-methyl-10-propan-2-yl-4-oxatricyclo[5.3.1.02,6]undec-2(6)-en-3-one
SMILESCC(C)[C@H]1CC[C@@]2(C)C3=C(C(=O)OC3)[C@@H]1[C@H]2CO
InChIInChI=1S/C15H22O3/c1-8(2)9-4-5-15(3)10(6-16)12(9)13-11(15)7-18-14(13)17/h8-10,12,16H,4-7H2,1-3H3/t9-,10-,12+,15-/m1/s1
InChIKeyMOVBLVLLDMOXTD-DSKWVYQCSA-N
MW250.34 g/mol
LogP2.15
Rot. Bonds2

About (1S,7R,10R,11R)-11-(hydroxymethyl)-7-methyl-10-propan-2-yl-4-oxatricyclo[5.3.1.02,6]undec-2(6)-en-3-one

(1S,7R,10R,11R)-11-(hydroxymethyl)-7-methyl-10-propan-2-yl-4-oxatricyclo[5.3.1.02,6]undec-2(6)-en-3-one (PubChem CID 53360555) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (1S,7R,10R,11R)-11-(hydroxymethyl)-7-methyl-10-propan-2-yl-4-oxatricyclo[5.3.1.02,6]undec-2(6)-en-3-one.

Molecular Properties

Compound Name(1S,7R,10R,11R)-11-(hydroxymethyl)-7-methyl-10-propan-2-yl-4-oxatricyclo[5.3.1.02,6]undec-2(6)-en-3-one
PubChem CID53360555
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(1S,7R,10R,11R)-11-(hydroxymethyl)-7-methyl-10-propan-2-yl-4-oxatricyclo[5.3.1.02,6]undec-2(6)-en-3-one
SMILESCC(C)[C@H]1CC[C@@]2(C)C3=C(C(=O)OC3)[C@@H]1[C@H]2CO
InChIInChI=1S/C15H22O3/c1-8(2)9-4-5-15(3)10(6-16)12(9)13-11(15)7-18-14(13)17/h8-10,12,16H,4-7H2,1-3H3/t9-,10-,12+,15-/m1/s1
InChIKeyMOVBLVLLDMOXTD-DSKWVYQCSA-N
XLogP2.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,7R,10R,11R)-11-(hydroxymethyl)-7-methyl-10-propan-2-yl-4-oxatricyclo[5.3.1.02,6]undec-2(6)-en-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,7R,10R,11R)-11-(hydroxymethyl)-7-methyl-10-propan-2-yl-4-oxatricyclo[5.3.1.02,6]undec-2(6)-en-3-one?
The IUPAC name of (1S,7R,10R,11R)-11-(hydroxymethyl)-7-methyl-10-propan-2-yl-4-oxatricyclo[5.3.1.02,6]undec-2(6)-en-3-one (CID 53360555) is (1S,7R,10R,11R)-11-(hydroxymethyl)-7-methyl-10-propan-2-yl-4-oxatricyclo[5.3.1.02,6]undec-2(6)-en-3-one.
What is the SMILES notation for (1S,7R,10R,11R)-11-(hydroxymethyl)-7-methyl-10-propan-2-yl-4-oxatricyclo[5.3.1.02,6]undec-2(6)-en-3-one?
The canonical SMILES for (1S,7R,10R,11R)-11-(hydroxymethyl)-7-methyl-10-propan-2-yl-4-oxatricyclo[5.3.1.02,6]undec-2(6)-en-3-one is CC(C)[C@H]1CC[C@@]2(C)C3=C(C(=O)OC3)[C@@H]1[C@H]2CO.
What is the InChIKey of (1S,7R,10R,11R)-11-(hydroxymethyl)-7-methyl-10-propan-2-yl-4-oxatricyclo[5.3.1.02,6]undec-2(6)-en-3-one?
The InChIKey is MOVBLVLLDMOXTD-DSKWVYQCSA-N. The full InChI is InChI=1S/C15H22O3/c1-8(2)9-4-5-15(3)10(6-16)12(9)13-11(15)7-18-14(13)17/h8-10,12,16H,4-7H2,1-3H3/t9-,10-,12+,15-/m1/s1.
What are the key properties of (1S,7R,10R,11R)-11-(hydroxymethyl)-7-methyl-10-propan-2-yl-4-oxatricyclo[5.3.1.02,6]undec-2(6)-en-3-one?
(1S,7R,10R,11R)-11-(hydroxymethyl)-7-methyl-10-propan-2-yl-4-oxatricyclo[5.3.1.02,6]undec-2(6)-en-3-one has a molecular weight of 250.34 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R,10R,11R)-11-(hydroxymethyl)-7-methyl-10-propan-2-yl-4-oxatricyclo[5.3.1.02,6]undec-2(6)-en-3-one is sourced from PubChem (CID 53360555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).