(1R,2R,6S,7R)-10-[(E)-1-chloroprop-1-en-2-yl]-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undec-8-ene

C14H19ClO2 — CID 177478541

IUPAC(1R,2R,6S,7R)-10-[(E)-1-chloroprop-1-en-2-yl]-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undec-8-ene
SMILESC/C(=C\Cl)C1C[C@@H]2C=C[C@H]1[C@H]1OC(C)(C)O[C@H]12
InChIInChI=1S/C14H19ClO2/c1-8(7-15)11-6-9-4-5-10(11)13-12(9)16-14(2,3)17-13/h4-5,7,9-13H,6H2,1-3H3/b8-7+/t9-,10+,11?,12-,13+/m0/s1
InChIKeyAWKFTQOTKXXVCC-UOXKWTGASA-N
MW254.76 g/mol
LogP3.47
Rot. Bonds1

About (1R,2R,6S,7R)-10-[(E)-1-chloroprop-1-en-2-yl]-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undec-8-ene

(1R,2R,6S,7R)-10-[(E)-1-chloroprop-1-en-2-yl]-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undec-8-ene (PubChem CID 177478541) has the molecular formula C14H19ClO2 and a molecular weight of 254.76 g/mol. Its IUPAC name is (1R,2R,6S,7R)-10-[(E)-1-chloroprop-1-en-2-yl]-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undec-8-ene.

Molecular Properties

Compound Name(1R,2R,6S,7R)-10-[(E)-1-chloroprop-1-en-2-yl]-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undec-8-ene
PubChem CID177478541
Molecular FormulaC14H19ClO2
Molecular Weight254.76 g/mol
Exact Mass254.11
IUPAC Name(1R,2R,6S,7R)-10-[(E)-1-chloroprop-1-en-2-yl]-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undec-8-ene
SMILESC/C(=C\Cl)C1C[C@@H]2C=C[C@H]1[C@H]1OC(C)(C)O[C@H]12
InChIInChI=1S/C14H19ClO2/c1-8(7-15)11-6-9-4-5-10(11)13-12(9)16-14(2,3)17-13/h4-5,7,9-13H,6H2,1-3H3/b8-7+/t9-,10+,11?,12-,13+/m0/s1
InChIKeyAWKFTQOTKXXVCC-UOXKWTGASA-N
XLogP3.47
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2R,6S,7R)-10-[(E)-1-chloroprop-1-en-2-yl]-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undec-8-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,4-dimethyl-3,5-dioxatricyclo[5.3.1.02,6]undec-9-en-8-ol
CID 72760608
(1S,2S,6R,7S)-4,4-dimethyl-3,5-dioxatricyclo[5.3.1.02,6]undec-9-en-8-one
CID 11229323
(1S,2S,6R,7R)-4,4-dimethyl-3,5-dioxatricyclo[5.3.1.02,6]undec-9-en-8-one
CID 101083477
(3aS,5aR,8aR,8bS)-2,2,7,7-tetramethyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-g][1,3]benzodioxole
CID 10489426
dimethyl (1R,2R,6S,7S,8R,9S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undec-10-ene-8,9-dicarboxylate
CID 11975792
(3aS,4S,7S,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4,7-diol
CID 14185483
11,11-dimethyl-10,12-dioxatetracyclo[6.5.2.02,7.09,13]pentadeca-4,14-diene-4,5-dicarbonitrile
CID 58427858
1-[(3aR,4S,6R,6aS)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethanone
CID 59059709
(3aS,4S,6R)-6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 169433456
(3aR,4R,6S,6aS)-6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 172641360
(1S,2S,3S,7S,10S,11R,12R,16S)-8-chloro-5,5,14,14-tetramethyl-4,6,13,15-tetraoxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-8,17-diene
CID 15118802
(3R,7S,9S)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-2,8-diol
CID 163285082

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7R)-10-[(E)-1-chloroprop-1-en-2-yl]-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undec-8-ene?
The IUPAC name of (1R,2R,6S,7R)-10-[(E)-1-chloroprop-1-en-2-yl]-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undec-8-ene (CID 177478541) is (1R,2R,6S,7R)-10-[(E)-1-chloroprop-1-en-2-yl]-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undec-8-ene.
What is the SMILES notation for (1R,2R,6S,7R)-10-[(E)-1-chloroprop-1-en-2-yl]-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undec-8-ene?
The canonical SMILES for (1R,2R,6S,7R)-10-[(E)-1-chloroprop-1-en-2-yl]-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undec-8-ene is C/C(=C\Cl)C1C[C@@H]2C=C[C@H]1[C@H]1OC(C)(C)O[C@H]12.
What is the InChIKey of (1R,2R,6S,7R)-10-[(E)-1-chloroprop-1-en-2-yl]-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undec-8-ene?
The InChIKey is AWKFTQOTKXXVCC-UOXKWTGASA-N. The full InChI is InChI=1S/C14H19ClO2/c1-8(7-15)11-6-9-4-5-10(11)13-12(9)16-14(2,3)17-13/h4-5,7,9-13H,6H2,1-3H3/b8-7+/t9-,10+,11?,12-,13+/m0/s1.
What are the key properties of (1R,2R,6S,7R)-10-[(E)-1-chloroprop-1-en-2-yl]-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undec-8-ene?
(1R,2R,6S,7R)-10-[(E)-1-chloroprop-1-en-2-yl]-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undec-8-ene has a molecular weight of 254.76 g/mol, XLogP of 3.47, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7R)-10-[(E)-1-chloroprop-1-en-2-yl]-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undec-8-ene is sourced from PubChem (CID 177478541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).