(7R,8R)-8-(3-chloropropyl)-7-methyl-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole;propane

C18H27ClO2 — CID 143768979

IUPAC(7R,8R)-8-(3-chloropropyl)-7-methyl-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole;propane
SMILESCCC.C[C@@H]1Cc2ccc3c(c2C[C@H]1CCCCl)OCO3
InChIInChI=1S/C15H19ClO2.C3H8/c1-10-7-12-4-5-14-15(18-9-17-14)13(12)8-11(10)3-2-6-16;1-3-2/h4-5,10-11H,2-3,6-9H2,1H3;3H2,1-2H3/t10-,11-;/m1./s1
InChIKeyBMTMFFZDTZTBPZ-NDXYWBNTSA-N
MW310.87 g/mol
LogP5.20
Rot. Bonds3

About (7R,8R)-8-(3-chloropropyl)-7-methyl-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole;propane

(7R,8R)-8-(3-chloropropyl)-7-methyl-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole;propane (PubChem CID 143768979) has the molecular formula C18H27ClO2 and a molecular weight of 310.87 g/mol. Its IUPAC name is (7R,8R)-8-(3-chloropropyl)-7-methyl-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole;propane.

Molecular Properties

Compound Name(7R,8R)-8-(3-chloropropyl)-7-methyl-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole;propane
PubChem CID143768979
Molecular FormulaC18H27ClO2
Molecular Weight310.87 g/mol
Exact Mass310.17
IUPAC Name(7R,8R)-8-(3-chloropropyl)-7-methyl-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole;propane
SMILESCCC.C[C@@H]1Cc2ccc3c(c2C[C@H]1CCCCl)OCO3
InChIInChI=1S/C15H19ClO2.C3H8/c1-10-7-12-4-5-14-15(18-9-17-14)13(12)8-11(10)3-2-6-16;1-3-2/h4-5,10-11H,2-3,6-9H2,1H3;3H2,1-2H3/t10-,11-;/m1./s1
InChIKeyBMTMFFZDTZTBPZ-NDXYWBNTSA-N
XLogP5.20
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.87
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (7R,8R)-8-(3-chloropropyl)-7-methyl-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole;propane 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

N,N-dipropyl-7,8-dihydro-6H-cyclopenta[g][1,3]benzodioxol-7-amine
CID 139712498
(7S)-7-methyl-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole
CID 143917287
(10R)-6-ethyl-14,16-dioxatetracyclo[10.7.0.03,10.013,17]nonadeca-1(12),13(17),18-triene
CID 143769002
7-methyl-6,7-dihydrofuro[3,2-g][1,3]benzodioxole
CID 86150963
(6aR,10aR)-7-methyl-6,6a,8,9,10a,11-hexahydro-[1,3]benzodioxolo[6,7-g][1,4]benzoxazine
CID 44555139
6,7-dihydrocyclobuta[g][1,3]benzodioxol-7-ylmethanamine
CID 163412207
13-methyl-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-2,4(8),9,15(23),16(20),21-hexaene
CID 5209498
6,8-dihydrocyclopenta[g][1,3]benzodioxol-7-one
CID 23461697
tert-butyl 6a,8,9,10,10a,11-hexahydro-6H-[1,3]benzodioxolo[7,6-g]quinoline-7-carboxylate;ethane
CID 143768960
[(1R,12S,13R)-12,24-dimethyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-1-yl]-methylidyneazanium
CID 163662968
N-(1,3-benzodioxol-4-ylmethyl)-2-methylcyclohexan-1-amine
CID 43583510
(1S,12S,13R)-12-ethoxy-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaene
CID 10905030

Frequently Asked Questions

What is the IUPAC name of (7R,8R)-8-(3-chloropropyl)-7-methyl-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole;propane?
The IUPAC name of (7R,8R)-8-(3-chloropropyl)-7-methyl-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole;propane (CID 143768979) is (7R,8R)-8-(3-chloropropyl)-7-methyl-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole;propane.
What is the SMILES notation for (7R,8R)-8-(3-chloropropyl)-7-methyl-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole;propane?
The canonical SMILES for (7R,8R)-8-(3-chloropropyl)-7-methyl-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole;propane is CCC.C[C@@H]1Cc2ccc3c(c2C[C@H]1CCCCl)OCO3.
What is the InChIKey of (7R,8R)-8-(3-chloropropyl)-7-methyl-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole;propane?
The InChIKey is BMTMFFZDTZTBPZ-NDXYWBNTSA-N. The full InChI is InChI=1S/C15H19ClO2.C3H8/c1-10-7-12-4-5-14-15(18-9-17-14)13(12)8-11(10)3-2-6-16;1-3-2/h4-5,10-11H,2-3,6-9H2,1H3;3H2,1-2H3/t10-,11-;/m1./s1.
What are the key properties of (7R,8R)-8-(3-chloropropyl)-7-methyl-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole;propane?
(7R,8R)-8-(3-chloropropyl)-7-methyl-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole;propane has a molecular weight of 310.87 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8R)-8-(3-chloropropyl)-7-methyl-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole;propane is sourced from PubChem (CID 143768979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).