(1S,4S,5R,6S)-5,6-bis(methoxymethyl)-2-methylbicyclo[2.2.1]hept-2-ene

C12H20O2 — CID 102388534

IUPAC(1S,4S,5R,6S)-5,6-bis(methoxymethyl)-2-methylbicyclo[2.2.1]hept-2-ene
SMILESCOC[C@@H]1[C@H](COC)[C@@H]2C=C(C)[C@H]1C2
InChIInChI=1S/C12H20O2/c1-8-4-9-5-10(8)12(7-14-3)11(9)6-13-2/h4,9-12H,5-7H2,1-3H3/t9-,10-,11-,12+/m1/s1
InChIKeyKTEXXVQMQSMDBA-KKOKHZNYSA-N
MW196.29 g/mol
LogP2.11
Rot. Bonds4

About (1S,4S,5R,6S)-5,6-bis(methoxymethyl)-2-methylbicyclo[2.2.1]hept-2-ene

(1S,4S,5R,6S)-5,6-bis(methoxymethyl)-2-methylbicyclo[2.2.1]hept-2-ene (PubChem CID 102388534) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (1S,4S,5R,6S)-5,6-bis(methoxymethyl)-2-methylbicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name(1S,4S,5R,6S)-5,6-bis(methoxymethyl)-2-methylbicyclo[2.2.1]hept-2-ene
PubChem CID102388534
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(1S,4S,5R,6S)-5,6-bis(methoxymethyl)-2-methylbicyclo[2.2.1]hept-2-ene
SMILESCOC[C@@H]1[C@H](COC)[C@@H]2C=C(C)[C@H]1C2
InChIInChI=1S/C12H20O2/c1-8-4-9-5-10(8)12(7-14-3)11(9)6-13-2/h4,9-12H,5-7H2,1-3H3/t9-,10-,11-,12+/m1/s1
InChIKeyKTEXXVQMQSMDBA-KKOKHZNYSA-N
XLogP2.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,4S,5R,6S)-5,6-bis(methoxymethyl)-2-methylbicyclo[2.2.1]hept-2-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,6S)-5,6-bis(methoxymethyl)-2-methylbicyclo[2.2.1]hept-2-ene?
The IUPAC name of (1S,4S,5R,6S)-5,6-bis(methoxymethyl)-2-methylbicyclo[2.2.1]hept-2-ene (CID 102388534) is (1S,4S,5R,6S)-5,6-bis(methoxymethyl)-2-methylbicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for (1S,4S,5R,6S)-5,6-bis(methoxymethyl)-2-methylbicyclo[2.2.1]hept-2-ene?
The canonical SMILES for (1S,4S,5R,6S)-5,6-bis(methoxymethyl)-2-methylbicyclo[2.2.1]hept-2-ene is COC[C@@H]1[C@H](COC)[C@@H]2C=C(C)[C@H]1C2.
What is the InChIKey of (1S,4S,5R,6S)-5,6-bis(methoxymethyl)-2-methylbicyclo[2.2.1]hept-2-ene?
The InChIKey is KTEXXVQMQSMDBA-KKOKHZNYSA-N. The full InChI is InChI=1S/C12H20O2/c1-8-4-9-5-10(8)12(7-14-3)11(9)6-13-2/h4,9-12H,5-7H2,1-3H3/t9-,10-,11-,12+/m1/s1.
What are the key properties of (1S,4S,5R,6S)-5,6-bis(methoxymethyl)-2-methylbicyclo[2.2.1]hept-2-ene?
(1S,4S,5R,6S)-5,6-bis(methoxymethyl)-2-methylbicyclo[2.2.1]hept-2-ene has a molecular weight of 196.29 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,6S)-5,6-bis(methoxymethyl)-2-methylbicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 102388534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).