(1S,2S,3R,4S,6S,7S,8R,9S,12R)-4-(6-methoxyhexyl)pentacyclo[6.4.0.02,7.03,6.09,12]dodecane

C19H30O — CID 162882406

IUPAC(1S,2S,3R,4S,6S,7S,8R,9S,12R)-4-(6-methoxyhexyl)pentacyclo[6.4.0.02,7.03,6.09,12]dodecane
SMILESCOCCCCCC[C@H]1C[C@@H]2[C@H]3[C@@H]4[C@H]5CC[C@H]5[C@@H]4[C@H]3[C@H]12
InChIInChI=1S/C19H30O/c1-20-9-5-3-2-4-6-11-10-14-15(11)19-17-13-8-7-12(13)16(17)18(14)19/h11-19H,2-10H2,1H3/t11-,12-,13+,14-,15+,16+,17-,18-,19+/m0/s1
InChIKeyCTAAJYJEMMTTGX-WVKHSLOLSA-N
MW274.45 g/mol
LogP4.37
Rot. Bonds7

About (1S,2S,3R,4S,6S,7S,8R,9S,12R)-4-(6-methoxyhexyl)pentacyclo[6.4.0.02,7.03,6.09,12]dodecane

(1S,2S,3R,4S,6S,7S,8R,9S,12R)-4-(6-methoxyhexyl)pentacyclo[6.4.0.02,7.03,6.09,12]dodecane (PubChem CID 162882406) has the molecular formula C19H30O and a molecular weight of 274.45 g/mol. Its IUPAC name is (1S,2S,3R,4S,6S,7S,8R,9S,12R)-4-(6-methoxyhexyl)pentacyclo[6.4.0.02,7.03,6.09,12]dodecane.

Molecular Properties

Compound Name(1S,2S,3R,4S,6S,7S,8R,9S,12R)-4-(6-methoxyhexyl)pentacyclo[6.4.0.02,7.03,6.09,12]dodecane
PubChem CID162882406
Molecular FormulaC19H30O
Molecular Weight274.45 g/mol
Exact Mass274.23
IUPAC Name(1S,2S,3R,4S,6S,7S,8R,9S,12R)-4-(6-methoxyhexyl)pentacyclo[6.4.0.02,7.03,6.09,12]dodecane
SMILESCOCCCCCC[C@H]1C[C@@H]2[C@H]3[C@@H]4[C@H]5CC[C@H]5[C@@H]4[C@H]3[C@H]12
InChIInChI=1S/C19H30O/c1-20-9-5-3-2-4-6-11-10-14-15(11)19-17-13-8-7-12(13)16(17)18(14)19/h11-19H,2-10H2,1H3/t11-,12-,13+,14-,15+,16+,17-,18-,19+/m0/s1
InChIKeyCTAAJYJEMMTTGX-WVKHSLOLSA-N
XLogP4.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.45
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

Analyze (1S,2S,3R,4S,6S,7S,8R,9S,12R)-4-(6-methoxyhexyl)pentacyclo[6.4.0.02,7.03,6.09,12]dodecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4S,6S,7S,8R,9S,12R)-4-(6-methoxyhexyl)pentacyclo[6.4.0.02,7.03,6.09,12]dodecane?
The IUPAC name of (1S,2S,3R,4S,6S,7S,8R,9S,12R)-4-(6-methoxyhexyl)pentacyclo[6.4.0.02,7.03,6.09,12]dodecane (CID 162882406) is (1S,2S,3R,4S,6S,7S,8R,9S,12R)-4-(6-methoxyhexyl)pentacyclo[6.4.0.02,7.03,6.09,12]dodecane.
What is the SMILES notation for (1S,2S,3R,4S,6S,7S,8R,9S,12R)-4-(6-methoxyhexyl)pentacyclo[6.4.0.02,7.03,6.09,12]dodecane?
The canonical SMILES for (1S,2S,3R,4S,6S,7S,8R,9S,12R)-4-(6-methoxyhexyl)pentacyclo[6.4.0.02,7.03,6.09,12]dodecane is COCCCCCC[C@H]1C[C@@H]2[C@H]3[C@@H]4[C@H]5CC[C@H]5[C@@H]4[C@H]3[C@H]12.
What is the InChIKey of (1S,2S,3R,4S,6S,7S,8R,9S,12R)-4-(6-methoxyhexyl)pentacyclo[6.4.0.02,7.03,6.09,12]dodecane?
The InChIKey is CTAAJYJEMMTTGX-WVKHSLOLSA-N. The full InChI is InChI=1S/C19H30O/c1-20-9-5-3-2-4-6-11-10-14-15(11)19-17-13-8-7-12(13)16(17)18(14)19/h11-19H,2-10H2,1H3/t11-,12-,13+,14-,15+,16+,17-,18-,19+/m0/s1.
What are the key properties of (1S,2S,3R,4S,6S,7S,8R,9S,12R)-4-(6-methoxyhexyl)pentacyclo[6.4.0.02,7.03,6.09,12]dodecane?
(1S,2S,3R,4S,6S,7S,8R,9S,12R)-4-(6-methoxyhexyl)pentacyclo[6.4.0.02,7.03,6.09,12]dodecane has a molecular weight of 274.45 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4S,6S,7S,8R,9S,12R)-4-(6-methoxyhexyl)pentacyclo[6.4.0.02,7.03,6.09,12]dodecane is sourced from PubChem (CID 162882406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).