(1R,2S,5S,6S,7R,9R)-9-methyl-6-[(2R)-6-methylhept-5-en-2-yl]-3-oxatetracyclo[7.3.0.01,5.02,12]dodec-10-en-7-ol

C20H30O2 — CID 162885429

IUPAC(1R,2S,5S,6S,7R,9R)-9-methyl-6-[(2R)-6-methylhept-5-en-2-yl]-3-oxatetracyclo[7.3.0.01,5.02,12]dodec-10-en-7-ol
SMILESCC(C)=CCC[C@@H](C)[C@@H]1[C@H](O)C[C@]2(C)C=CC3[C@@H]4OC[C@@H]1[C@]342
InChIInChI=1S/C20H30O2/c1-12(2)6-5-7-13(3)17-15-11-22-18-14-8-9-19(4,10-16(17)21)20(14,15)18/h6,8-9,13-18,21H,5,7,10-11H2,1-4H3/t13-,14?,15+,16-,17+,18+,19+,20-/m1/s1
InChIKeyCUCAPGMQQFZEDR-HYOMVSPLSA-N
MW302.46 g/mol
LogP3.96
Rot. Bonds4

About (1R,2S,5S,6S,7R,9R)-9-methyl-6-[(2R)-6-methylhept-5-en-2-yl]-3-oxatetracyclo[7.3.0.01,5.02,12]dodec-10-en-7-ol

(1R,2S,5S,6S,7R,9R)-9-methyl-6-[(2R)-6-methylhept-5-en-2-yl]-3-oxatetracyclo[7.3.0.01,5.02,12]dodec-10-en-7-ol (PubChem CID 162885429) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (1R,2S,5S,6S,7R,9R)-9-methyl-6-[(2R)-6-methylhept-5-en-2-yl]-3-oxatetracyclo[7.3.0.01,5.02,12]dodec-10-en-7-ol.

Molecular Properties

Compound Name(1R,2S,5S,6S,7R,9R)-9-methyl-6-[(2R)-6-methylhept-5-en-2-yl]-3-oxatetracyclo[7.3.0.01,5.02,12]dodec-10-en-7-ol
PubChem CID162885429
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(1R,2S,5S,6S,7R,9R)-9-methyl-6-[(2R)-6-methylhept-5-en-2-yl]-3-oxatetracyclo[7.3.0.01,5.02,12]dodec-10-en-7-ol
SMILESCC(C)=CCC[C@@H](C)[C@@H]1[C@H](O)C[C@]2(C)C=CC3[C@@H]4OC[C@@H]1[C@]342
InChIInChI=1S/C20H30O2/c1-12(2)6-5-7-13(3)17-15-11-22-18-14-8-9-19(4,10-16(17)21)20(14,15)18/h6,8-9,13-18,21H,5,7,10-11H2,1-4H3/t13-,14?,15+,16-,17+,18+,19+,20-/m1/s1
InChIKeyCUCAPGMQQFZEDR-HYOMVSPLSA-N
XLogP3.96
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2S,5S,6S,7R,9R)-9-methyl-6-[(2R)-6-methylhept-5-en-2-yl]-3-oxatetracyclo[7.3.0.01,5.02,12]dodec-10-en-7-ol with MolForge

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Related Compounds

(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
(4R,6R,8R,9S,10S)-8-hydroxy-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]-5,12-dioxatricyclo[8.3.0.04,6]tridec-1-en-13-one
CID 162873867
3-methyl-6-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-1,4-diene
CID 162883102
[(3S,5R,8R,9R,10R,13R,14R,16S,17R)-16-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 101239055
[(1R,3E,5S,6S,7R,9R)-4-formyl-7-hydroxy-9-methyl-6-[(2R)-6-methylhept-5-en-2-yl]-10-oxabicyclo[7.1.0]dec-3-en-5-yl]methyl acetate
CID 162880334
(1S,2S,5R)-5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]cyclohexan-1-ol
CID 57387115
10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
CID 13083456
(1S,2E,4S,7E)-1,7-dimethyl-4-(6-methylhept-5-en-2-yl)cyclodeca-2,7-dien-1-ol
CID 162933798
(3R)-3-[(2R)-6-methylhept-5-en-2-yl]-6-methylidenecyclohexene
CID 102426665
(3S)-3-[(2R)-6-methylhept-5-en-2-yl]-6-methylidenecyclohexene
CID 11106487
(3R,4S,5R)-2-[(4S)-4,8-dimethylnon-7-enoxy]oxane-3,4,5-triol
CID 90087897
10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
CID 74052347

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,6S,7R,9R)-9-methyl-6-[(2R)-6-methylhept-5-en-2-yl]-3-oxatetracyclo[7.3.0.01,5.02,12]dodec-10-en-7-ol?
The IUPAC name of (1R,2S,5S,6S,7R,9R)-9-methyl-6-[(2R)-6-methylhept-5-en-2-yl]-3-oxatetracyclo[7.3.0.01,5.02,12]dodec-10-en-7-ol (CID 162885429) is (1R,2S,5S,6S,7R,9R)-9-methyl-6-[(2R)-6-methylhept-5-en-2-yl]-3-oxatetracyclo[7.3.0.01,5.02,12]dodec-10-en-7-ol.
What is the SMILES notation for (1R,2S,5S,6S,7R,9R)-9-methyl-6-[(2R)-6-methylhept-5-en-2-yl]-3-oxatetracyclo[7.3.0.01,5.02,12]dodec-10-en-7-ol?
The canonical SMILES for (1R,2S,5S,6S,7R,9R)-9-methyl-6-[(2R)-6-methylhept-5-en-2-yl]-3-oxatetracyclo[7.3.0.01,5.02,12]dodec-10-en-7-ol is CC(C)=CCC[C@@H](C)[C@@H]1[C@H](O)C[C@]2(C)C=CC3[C@@H]4OC[C@@H]1[C@]342.
What is the InChIKey of (1R,2S,5S,6S,7R,9R)-9-methyl-6-[(2R)-6-methylhept-5-en-2-yl]-3-oxatetracyclo[7.3.0.01,5.02,12]dodec-10-en-7-ol?
The InChIKey is CUCAPGMQQFZEDR-HYOMVSPLSA-N. The full InChI is InChI=1S/C20H30O2/c1-12(2)6-5-7-13(3)17-15-11-22-18-14-8-9-19(4,10-16(17)21)20(14,15)18/h6,8-9,13-18,21H,5,7,10-11H2,1-4H3/t13-,14?,15+,16-,17+,18+,19+,20-/m1/s1.
What are the key properties of (1R,2S,5S,6S,7R,9R)-9-methyl-6-[(2R)-6-methylhept-5-en-2-yl]-3-oxatetracyclo[7.3.0.01,5.02,12]dodec-10-en-7-ol?
(1R,2S,5S,6S,7R,9R)-9-methyl-6-[(2R)-6-methylhept-5-en-2-yl]-3-oxatetracyclo[7.3.0.01,5.02,12]dodec-10-en-7-ol has a molecular weight of 302.46 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,6S,7R,9R)-9-methyl-6-[(2R)-6-methylhept-5-en-2-yl]-3-oxatetracyclo[7.3.0.01,5.02,12]dodec-10-en-7-ol is sourced from PubChem (CID 162885429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).