methyl (1S,3R,4S,8R,9S,10S,12S)-10-chloro-3-hydroxy-9,12-dimethyl-9-(4-methylpent-3-enyl)-2-oxatricyclo[6.3.1.04,12]dodec-5-ene-5-carboxylate

C21H31ClO4 — CID 162970635

IUPACmethyl (1S,3R,4S,8R,9S,10S,12S)-10-chloro-3-hydroxy-9,12-dimethyl-9-(4-methylpent-3-enyl)-2-oxatricyclo[6.3.1.04,12]dodec-5-ene-5-carboxylate
SMILESCOC(=O)C1=CC[C@H]2[C@](C)(CCC=C(C)C)[C@@H](Cl)C[C@@H]3O[C@@H](O)[C@H]1[C@@]32C
InChIInChI=1S/C21H31ClO4/c1-12(2)7-6-10-20(3)14-9-8-13(18(23)25-5)17-19(24)26-16(11-15(20)22)21(14,17)4/h7-8,14-17,19,24H,6,9-11H2,1-5H3/t14-,15-,16-,17-,19+,20-,21+/m0/s1
InChIKeySRJIDFQIECGKBW-CWZKNBAESA-N
MW382.93 g/mol
LogP4.21
Rot. Bonds4

About methyl (1S,3R,4S,8R,9S,10S,12S)-10-chloro-3-hydroxy-9,12-dimethyl-9-(4-methylpent-3-enyl)-2-oxatricyclo[6.3.1.04,12]dodec-5-ene-5-carboxylate

methyl (1S,3R,4S,8R,9S,10S,12S)-10-chloro-3-hydroxy-9,12-dimethyl-9-(4-methylpent-3-enyl)-2-oxatricyclo[6.3.1.04,12]dodec-5-ene-5-carboxylate (PubChem CID 162970635) has the molecular formula C21H31ClO4 and a molecular weight of 382.93 g/mol. Its IUPAC name is methyl (1S,3R,4S,8R,9S,10S,12S)-10-chloro-3-hydroxy-9,12-dimethyl-9-(4-methylpent-3-enyl)-2-oxatricyclo[6.3.1.04,12]dodec-5-ene-5-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,4S,8R,9S,10S,12S)-10-chloro-3-hydroxy-9,12-dimethyl-9-(4-methylpent-3-enyl)-2-oxatricyclo[6.3.1.04,12]dodec-5-ene-5-carboxylate
PubChem CID162970635
Molecular FormulaC21H31ClO4
Molecular Weight382.93 g/mol
Exact Mass382.19
IUPAC Namemethyl (1S,3R,4S,8R,9S,10S,12S)-10-chloro-3-hydroxy-9,12-dimethyl-9-(4-methylpent-3-enyl)-2-oxatricyclo[6.3.1.04,12]dodec-5-ene-5-carboxylate
SMILESCOC(=O)C1=CC[C@H]2[C@](C)(CCC=C(C)C)[C@@H](Cl)C[C@@H]3O[C@@H](O)[C@H]1[C@@]32C
InChIInChI=1S/C21H31ClO4/c1-12(2)7-6-10-20(3)14-9-8-13(18(23)25-5)17-19(24)26-16(11-15(20)22)21(14,17)4/h7-8,14-17,19,24H,6,9-11H2,1-5H3/t14-,15-,16-,17-,19+,20-,21+/m0/s1
InChIKeySRJIDFQIECGKBW-CWZKNBAESA-N
XLogP4.21
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.93
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1S,3R,4S,8R,9S,10S,12S)-10-chloro-3-hydroxy-9,12-dimethyl-9-(4-methylpent-3-enyl)-2-oxatricyclo[6.3.1.04,12]dodec-5-ene-5-carboxylate with MolForge

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Related Compounds

(1R,4aR,5S,6S,8S,8aS)-6-chloro-8-hydroxy-5,8a-dimethyl-5-(4-methylpent-3-enyl)-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde
CID 162888735
(1R,3R,7R,8S,10S)-4-methoxy-8,10-dimethyl-3-(3-methylbut-2-enyl)-10-(4-methylpent-3-enyl)-9-oxatricyclo[5.2.1.03,8]dec-4-ene
CID 90139121
methyl (2R,3R)-3,8-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromene-6-carboxylate
CID 155294768
(1S,6R)-6-methyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]hept-2-ene
CID 163060993
(1R,5aR,6S,7S,9S,9aS,9bS)-7-chloro-6-(3-hydroxy-4-methylpent-4-enyl)-6,9a-dimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,9-diol
CID 102087856
(1R,5aS,6R,9R,9aS,9bS)-6,9a-dimethyl-6-(4-methylpent-3-enyl)-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,9-diol
CID 15764841
(1R,2R,4R,6S,7S)-2,7-dimethyl-7-(4-methylpent-3-enyl)-3-oxatricyclo[4.1.1.02,4]octan-5-one
CID 170988893
(1R,2S,5R,6R)-6-methyl-6-(4-methylpent-3-enyl)spiro[bicyclo[3.1.1]heptane-2,2'-oxirane]-3-one
CID 134827983
(4R,5R)-3-acetyl-4,5-dimethyl-4-(4-methylpent-3-enyl)oxolan-2-one
CID 10879182
methyl 3,9-dioxatricyclo[6.1.0.02,4]non-5-ene-5-carboxylate
CID 10583569
[(1R,6S,9aS,9bR)-6,9a-dimethyl-6-(4-methylpent-3-enyl)-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[g][2]benzofuran-1-yl] acetate
CID 10784766
methyl 3-[(1R,4aR,5S,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-5,8a-dimethyl-2-methylidene-5-(4-methylpent-3-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanoate
CID 11431500

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,4S,8R,9S,10S,12S)-10-chloro-3-hydroxy-9,12-dimethyl-9-(4-methylpent-3-enyl)-2-oxatricyclo[6.3.1.04,12]dodec-5-ene-5-carboxylate?
The IUPAC name of methyl (1S,3R,4S,8R,9S,10S,12S)-10-chloro-3-hydroxy-9,12-dimethyl-9-(4-methylpent-3-enyl)-2-oxatricyclo[6.3.1.04,12]dodec-5-ene-5-carboxylate (CID 162970635) is methyl (1S,3R,4S,8R,9S,10S,12S)-10-chloro-3-hydroxy-9,12-dimethyl-9-(4-methylpent-3-enyl)-2-oxatricyclo[6.3.1.04,12]dodec-5-ene-5-carboxylate.
What is the SMILES notation for methyl (1S,3R,4S,8R,9S,10S,12S)-10-chloro-3-hydroxy-9,12-dimethyl-9-(4-methylpent-3-enyl)-2-oxatricyclo[6.3.1.04,12]dodec-5-ene-5-carboxylate?
The canonical SMILES for methyl (1S,3R,4S,8R,9S,10S,12S)-10-chloro-3-hydroxy-9,12-dimethyl-9-(4-methylpent-3-enyl)-2-oxatricyclo[6.3.1.04,12]dodec-5-ene-5-carboxylate is COC(=O)C1=CC[C@H]2[C@](C)(CCC=C(C)C)[C@@H](Cl)C[C@@H]3O[C@@H](O)[C@H]1[C@@]32C.
What is the InChIKey of methyl (1S,3R,4S,8R,9S,10S,12S)-10-chloro-3-hydroxy-9,12-dimethyl-9-(4-methylpent-3-enyl)-2-oxatricyclo[6.3.1.04,12]dodec-5-ene-5-carboxylate?
The InChIKey is SRJIDFQIECGKBW-CWZKNBAESA-N. The full InChI is InChI=1S/C21H31ClO4/c1-12(2)7-6-10-20(3)14-9-8-13(18(23)25-5)17-19(24)26-16(11-15(20)22)21(14,17)4/h7-8,14-17,19,24H,6,9-11H2,1-5H3/t14-,15-,16-,17-,19+,20-,21+/m0/s1.
What are the key properties of methyl (1S,3R,4S,8R,9S,10S,12S)-10-chloro-3-hydroxy-9,12-dimethyl-9-(4-methylpent-3-enyl)-2-oxatricyclo[6.3.1.04,12]dodec-5-ene-5-carboxylate?
methyl (1S,3R,4S,8R,9S,10S,12S)-10-chloro-3-hydroxy-9,12-dimethyl-9-(4-methylpent-3-enyl)-2-oxatricyclo[6.3.1.04,12]dodec-5-ene-5-carboxylate has a molecular weight of 382.93 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,4S,8R,9S,10S,12S)-10-chloro-3-hydroxy-9,12-dimethyl-9-(4-methylpent-3-enyl)-2-oxatricyclo[6.3.1.04,12]dodec-5-ene-5-carboxylate is sourced from PubChem (CID 162970635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).