(4R)-4-chloro-9,11-dioxatricyclo[6.3.0.03,6]undeca-1(8),2,6-triene

C9H7ClO2 — CID 7055858

IUPAC(4R)-4-chloro-9,11-dioxatricyclo[6.3.0.03,6]undeca-1(8),2,6-triene
SMILESCl[C@@H]1Cc2cc3c(cc21)OCO3
InChIInChI=1S/C9H7ClO2/c10-7-1-5-2-8-9(3-6(5)7)12-4-11-8/h2-3,7H,1,4H2/t7-/m1/s1
InChIKeyVHFKQJKWPOUEDS-SSDOTTSWSA-N
MW182.61 g/mol
LogP2.25
Rot. Bonds

About (4R)-4-chloro-9,11-dioxatricyclo[6.3.0.03,6]undeca-1(8),2,6-triene

(4R)-4-chloro-9,11-dioxatricyclo[6.3.0.03,6]undeca-1(8),2,6-triene (PubChem CID 7055858) has the molecular formula C9H7ClO2 and a molecular weight of 182.61 g/mol. Its IUPAC name is (4R)-4-chloro-9,11-dioxatricyclo[6.3.0.03,6]undeca-1(8),2,6-triene.

Molecular Properties

Compound Name(4R)-4-chloro-9,11-dioxatricyclo[6.3.0.03,6]undeca-1(8),2,6-triene
PubChem CID7055858
Molecular FormulaC9H7ClO2
Molecular Weight182.61 g/mol
Exact Mass182.01
IUPAC Name(4R)-4-chloro-9,11-dioxatricyclo[6.3.0.03,6]undeca-1(8),2,6-triene
SMILESCl[C@@H]1Cc2cc3c(cc21)OCO3
InChIInChI=1S/C9H7ClO2/c10-7-1-5-2-8-9(3-6(5)7)12-4-11-8/h2-3,7H,1,4H2/t7-/m1/s1
InChIKeyVHFKQJKWPOUEDS-SSDOTTSWSA-N
XLogP2.25
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.61
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_465_misc(1)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5,7,16,18-tetraoxa-23-azahexacyclo[10.10.1.02,10.04,8.013,21.015,19]tricosa-2,4(8),9,13,15(19),20-hexaene
CID 19034001
6,7-dihydro-5H-cyclopenta[f][1,3]benzodioxol-6-ylazanium
CID 51419396
4-(5,7,16,18-tetraoxa-23-azahexacyclo[10.10.1.02,10.04,8.013,21.015,19]tricosa-2,4(8),9,13,15(19),20-hexaen-23-yl)butan-1-amine
CID 19034003
2-amino-1-(5,7,16,18-tetraoxa-23-azahexacyclo[10.10.1.02,10.04,8.013,21.015,19]tricosa-2,4(8),9,13,15(19),20-hexaen-23-yl)ethanone
CID 19034010
(6R,7R)-6-butyl-N,N-dimethyl-6,7-dihydro-5H-cyclopenta[f][1,3]benzodioxol-7-amine;hydrochloride
CID 12950648
(1R,12R)-16-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo[10.7.1.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-15-ol
CID 3082467
(1S,12S)-16-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo[10.7.1.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-15-ol
CID 44575219
5-(1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline
CID 4643659
5-[(1S,3R)-3-chloro-2,3-dihydro-1H-inden-1-yl]-1,3-benzodioxole
CID 129392555
5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene;hydrochloride
CID 68594764
6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-8-ol
CID 22759802
23-methyl-5,7,16,18-tetraoxa-23-azahexacyclo[10.10.1.02,10.04,8.013,21.015,19]tricosa-2,4(8),9,13,15(19),20-hexaen-1-ol
CID 85402438

Frequently Asked Questions

What is the IUPAC name of (4R)-4-chloro-9,11-dioxatricyclo[6.3.0.03,6]undeca-1(8),2,6-triene?
The IUPAC name of (4R)-4-chloro-9,11-dioxatricyclo[6.3.0.03,6]undeca-1(8),2,6-triene (CID 7055858) is (4R)-4-chloro-9,11-dioxatricyclo[6.3.0.03,6]undeca-1(8),2,6-triene.
What is the SMILES notation for (4R)-4-chloro-9,11-dioxatricyclo[6.3.0.03,6]undeca-1(8),2,6-triene?
The canonical SMILES for (4R)-4-chloro-9,11-dioxatricyclo[6.3.0.03,6]undeca-1(8),2,6-triene is Cl[C@@H]1Cc2cc3c(cc21)OCO3.
What is the InChIKey of (4R)-4-chloro-9,11-dioxatricyclo[6.3.0.03,6]undeca-1(8),2,6-triene?
The InChIKey is VHFKQJKWPOUEDS-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H7ClO2/c10-7-1-5-2-8-9(3-6(5)7)12-4-11-8/h2-3,7H,1,4H2/t7-/m1/s1.
What are the key properties of (4R)-4-chloro-9,11-dioxatricyclo[6.3.0.03,6]undeca-1(8),2,6-triene?
(4R)-4-chloro-9,11-dioxatricyclo[6.3.0.03,6]undeca-1(8),2,6-triene has a molecular weight of 182.61 g/mol, XLogP of 2.25, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-chloro-9,11-dioxatricyclo[6.3.0.03,6]undeca-1(8),2,6-triene is sourced from PubChem (CID 7055858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).