(1S,2S,5R,6S,9R,10R)-9-methoxy-2,6,10-trimethyl-8-oxatetracyclo[7.3.1.01,5.06,10]tridec-3-en-13-one

C16H22O3 — CID 101446720

IUPAC(1S,2S,5R,6S,9R,10R)-9-methoxy-2,6,10-trimethyl-8-oxatetracyclo[7.3.1.01,5.06,10]tridec-3-en-13-one
SMILESCO[C@@]12OC[C@@]3(C)[C@H]4C=C[C@H](C)[C@]4(CC[C@@]13C)C2=O
InChIInChI=1S/C16H22O3/c1-10-5-6-11-13(2)9-19-16(18-4)12(17)15(10,11)8-7-14(13,16)3/h5-6,10-11H,7-9H2,1-4H3/t10-,11+,13-,14+,15-,16-/m0/s1
InChIKeyGAPHUIFKDJHVLQ-BMYJUKNCSA-N
MW262.35 g/mol
LogP2.56
Rot. Bonds1

About (1S,2S,5R,6S,9R,10R)-9-methoxy-2,6,10-trimethyl-8-oxatetracyclo[7.3.1.01,5.06,10]tridec-3-en-13-one

(1S,2S,5R,6S,9R,10R)-9-methoxy-2,6,10-trimethyl-8-oxatetracyclo[7.3.1.01,5.06,10]tridec-3-en-13-one (PubChem CID 101446720) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is (1S,2S,5R,6S,9R,10R)-9-methoxy-2,6,10-trimethyl-8-oxatetracyclo[7.3.1.01,5.06,10]tridec-3-en-13-one.

Molecular Properties

Compound Name(1S,2S,5R,6S,9R,10R)-9-methoxy-2,6,10-trimethyl-8-oxatetracyclo[7.3.1.01,5.06,10]tridec-3-en-13-one
PubChem CID101446720
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name(1S,2S,5R,6S,9R,10R)-9-methoxy-2,6,10-trimethyl-8-oxatetracyclo[7.3.1.01,5.06,10]tridec-3-en-13-one
SMILESCO[C@@]12OC[C@@]3(C)[C@H]4C=C[C@H](C)[C@]4(CC[C@@]13C)C2=O
InChIInChI=1S/C16H22O3/c1-10-5-6-11-13(2)9-19-16(18-4)12(17)15(10,11)8-7-14(13,16)3/h5-6,10-11H,7-9H2,1-4H3/t10-,11+,13-,14+,15-,16-/m0/s1
InChIKeyGAPHUIFKDJHVLQ-BMYJUKNCSA-N
XLogP2.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2S,5R,6S,9R,10R)-9-methoxy-2,6,10-trimethyl-8-oxatetracyclo[7.3.1.01,5.06,10]tridec-3-en-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,6S,9R,10R)-9-methoxy-2,6,10-trimethyl-8-oxatetracyclo[7.3.1.01,5.06,10]tridec-3-en-13-one?
The IUPAC name of (1S,2S,5R,6S,9R,10R)-9-methoxy-2,6,10-trimethyl-8-oxatetracyclo[7.3.1.01,5.06,10]tridec-3-en-13-one (CID 101446720) is (1S,2S,5R,6S,9R,10R)-9-methoxy-2,6,10-trimethyl-8-oxatetracyclo[7.3.1.01,5.06,10]tridec-3-en-13-one.
What is the SMILES notation for (1S,2S,5R,6S,9R,10R)-9-methoxy-2,6,10-trimethyl-8-oxatetracyclo[7.3.1.01,5.06,10]tridec-3-en-13-one?
The canonical SMILES for (1S,2S,5R,6S,9R,10R)-9-methoxy-2,6,10-trimethyl-8-oxatetracyclo[7.3.1.01,5.06,10]tridec-3-en-13-one is CO[C@@]12OC[C@@]3(C)[C@H]4C=C[C@H](C)[C@]4(CC[C@@]13C)C2=O.
What is the InChIKey of (1S,2S,5R,6S,9R,10R)-9-methoxy-2,6,10-trimethyl-8-oxatetracyclo[7.3.1.01,5.06,10]tridec-3-en-13-one?
The InChIKey is GAPHUIFKDJHVLQ-BMYJUKNCSA-N. The full InChI is InChI=1S/C16H22O3/c1-10-5-6-11-13(2)9-19-16(18-4)12(17)15(10,11)8-7-14(13,16)3/h5-6,10-11H,7-9H2,1-4H3/t10-,11+,13-,14+,15-,16-/m0/s1.
What are the key properties of (1S,2S,5R,6S,9R,10R)-9-methoxy-2,6,10-trimethyl-8-oxatetracyclo[7.3.1.01,5.06,10]tridec-3-en-13-one?
(1S,2S,5R,6S,9R,10R)-9-methoxy-2,6,10-trimethyl-8-oxatetracyclo[7.3.1.01,5.06,10]tridec-3-en-13-one has a molecular weight of 262.35 g/mol, XLogP of 2.56, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,6S,9R,10R)-9-methoxy-2,6,10-trimethyl-8-oxatetracyclo[7.3.1.01,5.06,10]tridec-3-en-13-one is sourced from PubChem (CID 101446720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).