(1R,2R,5S,6R,7S,8S)-1,8,9,10-tetrachloro-6-hydroxy-11,11-dimethoxy-2-methyl-5-propan-2-yltricyclo[6.2.1.02,7]undec-9-en-3-one

C17H22Cl4O4 — CID 10928177

IUPAC(1R,2R,5S,6R,7S,8S)-1,8,9,10-tetrachloro-6-hydroxy-11,11-dimethoxy-2-methyl-5-propan-2-yltricyclo[6.2.1.02,7]undec-9-en-3-one
SMILESCOC1(OC)[C@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@@]1(C)C(=O)C[C@@H](C(C)C)[C@@H](O)[C@H]12
InChIInChI=1S/C17H22Cl4O4/c1-7(2)8-6-9(22)14(3)11(10(8)23)15(20)12(18)13(19)16(14,21)17(15,24-4)25-5/h7-8,10-11,23H,6H2,1-5H3/t8-,10+,11+,14-,15+,16+/m0/s1
InChIKeyWPUPQVPWRQHITQ-SRJKTDRMSA-N
MW432.17 g/mol
LogP3.88
Rot. Bonds3

About (1R,2R,5S,6R,7S,8S)-1,8,9,10-tetrachloro-6-hydroxy-11,11-dimethoxy-2-methyl-5-propan-2-yltricyclo[6.2.1.02,7]undec-9-en-3-one

(1R,2R,5S,6R,7S,8S)-1,8,9,10-tetrachloro-6-hydroxy-11,11-dimethoxy-2-methyl-5-propan-2-yltricyclo[6.2.1.02,7]undec-9-en-3-one (PubChem CID 10928177) has the molecular formula C17H22Cl4O4 and a molecular weight of 432.17 g/mol. Its IUPAC name is (1R,2R,5S,6R,7S,8S)-1,8,9,10-tetrachloro-6-hydroxy-11,11-dimethoxy-2-methyl-5-propan-2-yltricyclo[6.2.1.02,7]undec-9-en-3-one.

Molecular Properties

Compound Name(1R,2R,5S,6R,7S,8S)-1,8,9,10-tetrachloro-6-hydroxy-11,11-dimethoxy-2-methyl-5-propan-2-yltricyclo[6.2.1.02,7]undec-9-en-3-one
PubChem CID10928177
Molecular FormulaC17H22Cl4O4
Molecular Weight432.17 g/mol
Exact Mass430.03
IUPAC Name(1R,2R,5S,6R,7S,8S)-1,8,9,10-tetrachloro-6-hydroxy-11,11-dimethoxy-2-methyl-5-propan-2-yltricyclo[6.2.1.02,7]undec-9-en-3-one
SMILESCOC1(OC)[C@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@@]1(C)C(=O)C[C@@H](C(C)C)[C@@H](O)[C@H]12
InChIInChI=1S/C17H22Cl4O4/c1-7(2)8-6-9(22)14(3)11(10(8)23)15(20)12(18)13(19)16(14,21)17(15,24-4)25-5/h7-8,10-11,23H,6H2,1-5H3/t8-,10+,11+,14-,15+,16+/m0/s1
InChIKeyWPUPQVPWRQHITQ-SRJKTDRMSA-N
XLogP3.88
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.17
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(1S,4S,5R,6R)-1,2,3,4,5,6-hexachloro-7,7-dimethoxybicyclo[2.2.1]hept-2-ene
CID 98550713
(1S,4S,5S,6R)-1,2,3,4,5,6-hexachloro-7,7-dimethoxybicyclo[2.2.1]hept-2-ene
CID 98172672
(1R,4R,5S,6R)-5,6-dibromo-1,2,3,4-tetrachloro-7,7-dimethoxybicyclo[2.2.1]hept-2-ene
CID 98519523
(1S,2R,6R,7S)-1,7,8,9-tetrachloro-4-(4-ethylphenyl)-10,10-dimethoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98418658
(1R,2R,6S,7R)-1,7,8,9-tetrachloro-4-(4-ethylphenyl)-10,10-dimethoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98180106
methyl (1R,2R,4S)-1,4,5,6-tetrachloro-7,7-dimethoxybicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 13462419
(1R,2R,6S,7R)-1,3,4,7,8,9-hexachloro-5,5,10,10-tetramethoxytricyclo[5.2.1.02,6]deca-3,8-diene
CID 98519789
1,9,10,11-tetrachloro-12,12-dimethoxy-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-ene-3,7-dione
CID 3743305
(1R,2S,6S,7R)-1,2,4,5,6,7,8,9-octachloro-10,10-dimethoxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 98483372
(1R,2S,6S,7S)-1,2,4,5,6,7,8,9-octachloro-10,10-dimethoxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 98483371
1,7,8-trichloro-9,10,10-trimethoxy-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5250870
(4R,6S)-1,9,10,11-tetrachloro-12,12-dimethoxy-4-methyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-ene-3,7-dione
CID 2778149

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,6R,7S,8S)-1,8,9,10-tetrachloro-6-hydroxy-11,11-dimethoxy-2-methyl-5-propan-2-yltricyclo[6.2.1.02,7]undec-9-en-3-one?
The IUPAC name of (1R,2R,5S,6R,7S,8S)-1,8,9,10-tetrachloro-6-hydroxy-11,11-dimethoxy-2-methyl-5-propan-2-yltricyclo[6.2.1.02,7]undec-9-en-3-one (CID 10928177) is (1R,2R,5S,6R,7S,8S)-1,8,9,10-tetrachloro-6-hydroxy-11,11-dimethoxy-2-methyl-5-propan-2-yltricyclo[6.2.1.02,7]undec-9-en-3-one.
What is the SMILES notation for (1R,2R,5S,6R,7S,8S)-1,8,9,10-tetrachloro-6-hydroxy-11,11-dimethoxy-2-methyl-5-propan-2-yltricyclo[6.2.1.02,7]undec-9-en-3-one?
The canonical SMILES for (1R,2R,5S,6R,7S,8S)-1,8,9,10-tetrachloro-6-hydroxy-11,11-dimethoxy-2-methyl-5-propan-2-yltricyclo[6.2.1.02,7]undec-9-en-3-one is COC1(OC)[C@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@@]1(C)C(=O)C[C@@H](C(C)C)[C@@H](O)[C@H]12.
What is the InChIKey of (1R,2R,5S,6R,7S,8S)-1,8,9,10-tetrachloro-6-hydroxy-11,11-dimethoxy-2-methyl-5-propan-2-yltricyclo[6.2.1.02,7]undec-9-en-3-one?
The InChIKey is WPUPQVPWRQHITQ-SRJKTDRMSA-N. The full InChI is InChI=1S/C17H22Cl4O4/c1-7(2)8-6-9(22)14(3)11(10(8)23)15(20)12(18)13(19)16(14,21)17(15,24-4)25-5/h7-8,10-11,23H,6H2,1-5H3/t8-,10+,11+,14-,15+,16+/m0/s1.
What are the key properties of (1R,2R,5S,6R,7S,8S)-1,8,9,10-tetrachloro-6-hydroxy-11,11-dimethoxy-2-methyl-5-propan-2-yltricyclo[6.2.1.02,7]undec-9-en-3-one?
(1R,2R,5S,6R,7S,8S)-1,8,9,10-tetrachloro-6-hydroxy-11,11-dimethoxy-2-methyl-5-propan-2-yltricyclo[6.2.1.02,7]undec-9-en-3-one has a molecular weight of 432.17 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S,6R,7S,8S)-1,8,9,10-tetrachloro-6-hydroxy-11,11-dimethoxy-2-methyl-5-propan-2-yltricyclo[6.2.1.02,7]undec-9-en-3-one is sourced from PubChem (CID 10928177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).