(1R,2S,5S,6S,9R,12R)-9-methyl-6-[(2R)-6-methylhept-5-en-2-yl]-3-oxatetracyclo[7.3.0.01,5.02,12]dodec-10-ene

C20H30O — CID 162852612

IUPAC(1R,2S,5S,6S,9R,12R)-9-methyl-6-[(2R)-6-methylhept-5-en-2-yl]-3-oxatetracyclo[7.3.0.01,5.02,12]dodec-10-ene
SMILESCC(C)=CCC[C@@H](C)[C@@H]1CC[C@]2(C)C=C[C@H]3[C@@H]4OC[C@@H]1[C@]342
InChIInChI=1S/C20H30O/c1-13(2)6-5-7-14(3)15-8-10-19(4)11-9-16-18-20(16,19)17(15)12-21-18/h6,9,11,14-18H,5,7-8,10,12H2,1-4H3/t14-,15+,16+,17+,18+,19-,20-/m1/s1
InChIKeyGTEGAKFMAKUVSB-WLWSEXLFSA-N
MW286.46 g/mol
LogP4.99
Rot. Bonds4

About (1R,2S,5S,6S,9R,12R)-9-methyl-6-[(2R)-6-methylhept-5-en-2-yl]-3-oxatetracyclo[7.3.0.01,5.02,12]dodec-10-ene

(1R,2S,5S,6S,9R,12R)-9-methyl-6-[(2R)-6-methylhept-5-en-2-yl]-3-oxatetracyclo[7.3.0.01,5.02,12]dodec-10-ene (PubChem CID 162852612) has the molecular formula C20H30O and a molecular weight of 286.46 g/mol. Its IUPAC name is (1R,2S,5S,6S,9R,12R)-9-methyl-6-[(2R)-6-methylhept-5-en-2-yl]-3-oxatetracyclo[7.3.0.01,5.02,12]dodec-10-ene.

Molecular Properties

Compound Name(1R,2S,5S,6S,9R,12R)-9-methyl-6-[(2R)-6-methylhept-5-en-2-yl]-3-oxatetracyclo[7.3.0.01,5.02,12]dodec-10-ene
PubChem CID162852612
Molecular FormulaC20H30O
Molecular Weight286.46 g/mol
Exact Mass286.23
IUPAC Name(1R,2S,5S,6S,9R,12R)-9-methyl-6-[(2R)-6-methylhept-5-en-2-yl]-3-oxatetracyclo[7.3.0.01,5.02,12]dodec-10-ene
SMILESCC(C)=CCC[C@@H](C)[C@@H]1CC[C@]2(C)C=C[C@H]3[C@@H]4OC[C@@H]1[C@]342
InChIInChI=1S/C20H30O/c1-13(2)6-5-7-14(3)15-8-10-19(4)11-9-16-18-20(16,19)17(15)12-21-18/h6,9,11,14-18H,5,7-8,10,12H2,1-4H3/t14-,15+,16+,17+,18+,19-,20-/m1/s1
InChIKeyGTEGAKFMAKUVSB-WLWSEXLFSA-N
XLogP4.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.46
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R,2S,5S,6S,9R,12R)-9-methyl-6-[(2R)-6-methylhept-5-en-2-yl]-3-oxatetracyclo[7.3.0.01,5.02,12]dodec-10-ene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,6S,9R,12R)-9-methyl-6-[(2R)-6-methylhept-5-en-2-yl]-3-oxatetracyclo[7.3.0.01,5.02,12]dodec-10-ene?
The IUPAC name of (1R,2S,5S,6S,9R,12R)-9-methyl-6-[(2R)-6-methylhept-5-en-2-yl]-3-oxatetracyclo[7.3.0.01,5.02,12]dodec-10-ene (CID 162852612) is (1R,2S,5S,6S,9R,12R)-9-methyl-6-[(2R)-6-methylhept-5-en-2-yl]-3-oxatetracyclo[7.3.0.01,5.02,12]dodec-10-ene.
What is the SMILES notation for (1R,2S,5S,6S,9R,12R)-9-methyl-6-[(2R)-6-methylhept-5-en-2-yl]-3-oxatetracyclo[7.3.0.01,5.02,12]dodec-10-ene?
The canonical SMILES for (1R,2S,5S,6S,9R,12R)-9-methyl-6-[(2R)-6-methylhept-5-en-2-yl]-3-oxatetracyclo[7.3.0.01,5.02,12]dodec-10-ene is CC(C)=CCC[C@@H](C)[C@@H]1CC[C@]2(C)C=C[C@H]3[C@@H]4OC[C@@H]1[C@]342.
What is the InChIKey of (1R,2S,5S,6S,9R,12R)-9-methyl-6-[(2R)-6-methylhept-5-en-2-yl]-3-oxatetracyclo[7.3.0.01,5.02,12]dodec-10-ene?
The InChIKey is GTEGAKFMAKUVSB-WLWSEXLFSA-N. The full InChI is InChI=1S/C20H30O/c1-13(2)6-5-7-14(3)15-8-10-19(4)11-9-16-18-20(16,19)17(15)12-21-18/h6,9,11,14-18H,5,7-8,10,12H2,1-4H3/t14-,15+,16+,17+,18+,19-,20-/m1/s1.
What are the key properties of (1R,2S,5S,6S,9R,12R)-9-methyl-6-[(2R)-6-methylhept-5-en-2-yl]-3-oxatetracyclo[7.3.0.01,5.02,12]dodec-10-ene?
(1R,2S,5S,6S,9R,12R)-9-methyl-6-[(2R)-6-methylhept-5-en-2-yl]-3-oxatetracyclo[7.3.0.01,5.02,12]dodec-10-ene has a molecular weight of 286.46 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,6S,9R,12R)-9-methyl-6-[(2R)-6-methylhept-5-en-2-yl]-3-oxatetracyclo[7.3.0.01,5.02,12]dodec-10-ene is sourced from PubChem (CID 162852612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).