methyl (1S,5S,8R,9R)-8-hydroxy-4-propan-2-ylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylate

C16H24O4 — CID 162858025

IUPACmethyl (1S,5S,8R,9R)-8-hydroxy-4-propan-2-ylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylate
SMILESCOC(=O)[C@@]1(O)CC[C@H]2C(=C(C)C)CC[C@@]23CO[C@@H]1C3
InChIInChI=1S/C16H24O4/c1-10(2)11-4-6-15-8-13(20-9-15)16(18,14(17)19-3)7-5-12(11)15/h12-13,18H,4-9H2,1-3H3/t12-,13+,15+,16+/m0/s1
InChIKeyNIRLSXGBOHJZGH-SJXGUFTOSA-N
MW280.36 g/mol
LogP2.21
Rot. Bonds1

About methyl (1S,5S,8R,9R)-8-hydroxy-4-propan-2-ylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylate

methyl (1S,5S,8R,9R)-8-hydroxy-4-propan-2-ylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylate (PubChem CID 162858025) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is methyl (1S,5S,8R,9R)-8-hydroxy-4-propan-2-ylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5S,8R,9R)-8-hydroxy-4-propan-2-ylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylate
PubChem CID162858025
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Namemethyl (1S,5S,8R,9R)-8-hydroxy-4-propan-2-ylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylate
SMILESCOC(=O)[C@@]1(O)CC[C@H]2C(=C(C)C)CC[C@@]23CO[C@@H]1C3
InChIInChI=1S/C16H24O4/c1-10(2)11-4-6-15-8-13(20-9-15)16(18,14(17)19-3)7-5-12(11)15/h12-13,18H,4-9H2,1-3H3/t12-,13+,15+,16+/m0/s1
InChIKeyNIRLSXGBOHJZGH-SJXGUFTOSA-N
XLogP2.21
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,5S,8R,9R)-8-hydroxy-4-propan-2-ylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylate?
The IUPAC name of methyl (1S,5S,8R,9R)-8-hydroxy-4-propan-2-ylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylate (CID 162858025) is methyl (1S,5S,8R,9R)-8-hydroxy-4-propan-2-ylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylate.
What is the SMILES notation for methyl (1S,5S,8R,9R)-8-hydroxy-4-propan-2-ylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylate?
The canonical SMILES for methyl (1S,5S,8R,9R)-8-hydroxy-4-propan-2-ylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylate is COC(=O)[C@@]1(O)CC[C@H]2C(=C(C)C)CC[C@@]23CO[C@@H]1C3.
What is the InChIKey of methyl (1S,5S,8R,9R)-8-hydroxy-4-propan-2-ylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylate?
The InChIKey is NIRLSXGBOHJZGH-SJXGUFTOSA-N. The full InChI is InChI=1S/C16H24O4/c1-10(2)11-4-6-15-8-13(20-9-15)16(18,14(17)19-3)7-5-12(11)15/h12-13,18H,4-9H2,1-3H3/t12-,13+,15+,16+/m0/s1.
What are the key properties of methyl (1S,5S,8R,9R)-8-hydroxy-4-propan-2-ylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylate?
methyl (1S,5S,8R,9R)-8-hydroxy-4-propan-2-ylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylate has a molecular weight of 280.36 g/mol, XLogP of 2.21, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5S,8R,9R)-8-hydroxy-4-propan-2-ylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylate is sourced from PubChem (CID 162858025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).