(1R,8S)-11-chloro-3,6-dimethoxy-11-prop-1-en-2-yltricyclo[6.2.1.02,7]undeca-2,4,6-triene

C16H19ClO2 — CID 94037400

IUPAC(1R,8S)-11-chloro-3,6-dimethoxy-11-prop-1-en-2-yltricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILESC=C(C)C1(Cl)[C@@H]2CC[C@H]1c1c(OC)ccc(OC)c12
InChIInChI=1S/C16H19ClO2/c1-9(2)16(17)10-5-6-11(16)15-13(19-4)8-7-12(18-3)14(10)15/h7-8,10-11H,1,5-6H2,2-4H3/t10-,11+,16?
InChIKeyLOOCZHGLXBNUMM-SOSAQKQKSA-N
MW278.78 g/mol
LogP4.23
Rot. Bonds3

About (1R,8S)-11-chloro-3,6-dimethoxy-11-prop-1-en-2-yltricyclo[6.2.1.02,7]undeca-2,4,6-triene

(1R,8S)-11-chloro-3,6-dimethoxy-11-prop-1-en-2-yltricyclo[6.2.1.02,7]undeca-2,4,6-triene (PubChem CID 94037400) has the molecular formula C16H19ClO2 and a molecular weight of 278.78 g/mol. Its IUPAC name is (1R,8S)-11-chloro-3,6-dimethoxy-11-prop-1-en-2-yltricyclo[6.2.1.02,7]undeca-2,4,6-triene.

Molecular Properties

Compound Name(1R,8S)-11-chloro-3,6-dimethoxy-11-prop-1-en-2-yltricyclo[6.2.1.02,7]undeca-2,4,6-triene
PubChem CID94037400
Molecular FormulaC16H19ClO2
Molecular Weight278.78 g/mol
Exact Mass278.11
IUPAC Name(1R,8S)-11-chloro-3,6-dimethoxy-11-prop-1-en-2-yltricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILESC=C(C)C1(Cl)[C@@H]2CC[C@H]1c1c(OC)ccc(OC)c12
InChIInChI=1S/C16H19ClO2/c1-9(2)16(17)10-5-6-11(16)15-13(19-4)8-7-12(18-3)14(10)15/h7-8,10-11H,1,5-6H2,2-4H3/t10-,11+,16?
InChIKeyLOOCZHGLXBNUMM-SOSAQKQKSA-N
XLogP4.23
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.78
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,8R)-3,6-dimethoxytricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene
CID 98162391
(1S,8S)-3,6-dimethoxy-11-propan-2-ylidenetricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene
CID 98162420
1-[(1R,8R)-3,6-dimethoxy-15-prop-1-en-2-yl-15-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl]ethanone
CID 98162438
1-chloro-4,7-dimethoxy-2,3-dihydro-1H-indene
CID 61383826
(1S,4S,11R,14R,21S,24R)-6,9,16,19,26,29-hexamethoxydecacyclo[22.6.1.14,11.114,21.02,23.03,12.05,10.013,22.015,20.025,30]tritriaconta-2,5,7,9,12,15,17,19,22,25,27,29-dodecaene
CID 10531635
1-methoxy-2-[(1S,2S)-2-methyl-2-prop-1-en-2-ylcyclopropyl]benzene
CID 134968527
(1R)-8-bromo-5-methoxy-4-methyl-1,2,3,4-tetrahydronaphthalen-1-ol
CID 115417809
1-bromo-4,7-dimethoxy-3,3-dimethyl-1,2-dihydroindene
CID 79837496
(5S)-4-chloro-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
CID 104546659
4-methoxy-1-methyl-3-prop-1-en-2-yl-2,3-dihydroindole
CID 162418568
3-(2-bromo-6-methoxy-3-methylphenyl)pyrrolidine
CID 84808969
(1R,8R,9S,12S)-3,6-dimethoxytetracyclo[6.4.2.02,7.09,12]tetradeca-2,4,6,10,13-pentaene
CID 98162316

Frequently Asked Questions

What is the IUPAC name of (1R,8S)-11-chloro-3,6-dimethoxy-11-prop-1-en-2-yltricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The IUPAC name of (1R,8S)-11-chloro-3,6-dimethoxy-11-prop-1-en-2-yltricyclo[6.2.1.02,7]undeca-2,4,6-triene (CID 94037400) is (1R,8S)-11-chloro-3,6-dimethoxy-11-prop-1-en-2-yltricyclo[6.2.1.02,7]undeca-2,4,6-triene.
What is the SMILES notation for (1R,8S)-11-chloro-3,6-dimethoxy-11-prop-1-en-2-yltricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The canonical SMILES for (1R,8S)-11-chloro-3,6-dimethoxy-11-prop-1-en-2-yltricyclo[6.2.1.02,7]undeca-2,4,6-triene is C=C(C)C1(Cl)[C@@H]2CC[C@H]1c1c(OC)ccc(OC)c12.
What is the InChIKey of (1R,8S)-11-chloro-3,6-dimethoxy-11-prop-1-en-2-yltricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The InChIKey is LOOCZHGLXBNUMM-SOSAQKQKSA-N. The full InChI is InChI=1S/C16H19ClO2/c1-9(2)16(17)10-5-6-11(16)15-13(19-4)8-7-12(18-3)14(10)15/h7-8,10-11H,1,5-6H2,2-4H3/t10-,11+,16?.
What are the key properties of (1R,8S)-11-chloro-3,6-dimethoxy-11-prop-1-en-2-yltricyclo[6.2.1.02,7]undeca-2,4,6-triene?
(1R,8S)-11-chloro-3,6-dimethoxy-11-prop-1-en-2-yltricyclo[6.2.1.02,7]undeca-2,4,6-triene has a molecular weight of 278.78 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S)-11-chloro-3,6-dimethoxy-11-prop-1-en-2-yltricyclo[6.2.1.02,7]undeca-2,4,6-triene is sourced from PubChem (CID 94037400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).