(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl chloride

C11H11ClO3 — CID 88889516

IUPAC(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl chloride
SMILESCOc1cc2c(cc1OC)[C@@H](C(=O)Cl)C2
InChIInChI=1S/C11H11ClO3/c1-14-9-4-6-3-8(11(12)13)7(6)5-10(9)15-2/h4-5,8H,3H2,1-2H3/t8-/m0/s1
InChIKeyYTFJCDQRZYAIOS-QMMMGPOBSA-N
MW226.66 g/mol
LogP2.11
Rot. Bonds3

About (7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl chloride

(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl chloride (PubChem CID 88889516) has the molecular formula C11H11ClO3 and a molecular weight of 226.66 g/mol. Its IUPAC name is (7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl chloride.

Molecular Properties

Compound Name(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl chloride
PubChem CID88889516
Molecular FormulaC11H11ClO3
Molecular Weight226.66 g/mol
Exact Mass226.04
IUPAC Name(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl chloride
SMILESCOc1cc2c(cc1OC)[C@@H](C(=O)Cl)C2
InChIInChI=1S/C11H11ClO3/c1-14-9-4-6-3-8(11(12)13)7(6)5-10(9)15-2/h4-5,8H,3H2,1-2H3/t8-/m0/s1
InChIKeyYTFJCDQRZYAIOS-QMMMGPOBSA-N
XLogP2.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.66
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carboxylate
CID 7055845
3,4-dimethoxy-N-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 45101397
(7S)-3-methoxy-4-methylbicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid
CID 7055821
1-[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-N-methylethenamine;sulfane
CID 158722582
5,6-dimethoxy-2,3-dihydro-1H-indene-1,2-diol
CID 71395890
(1S)-1-[(1S)-2-carbonochloridoyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl chloride
CID 101224182
5,6-dimethoxy-2,3-dihydro-1H-indene-2-carboxylic acid
CID 18545807
1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl chloride
CID 21486964
(12-acetyloxy-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-5-yl) acetate
CID 91747922
2,3-dimethoxy-9,10-dihydrophenanthrene-9-carboxylic acid
CID 70535600
(1S,4S)-7,8-dimethoxy-1,4-dimethyl-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 97007339
(1S,9S)-4,5,12,13-tetramethoxy-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene-17-carbaldehyde
CID 11793456

Frequently Asked Questions

What is the IUPAC name of (7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl chloride?
The IUPAC name of (7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl chloride (CID 88889516) is (7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl chloride.
What is the SMILES notation for (7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl chloride?
The canonical SMILES for (7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl chloride is COc1cc2c(cc1OC)[C@@H](C(=O)Cl)C2.
What is the InChIKey of (7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl chloride?
The InChIKey is YTFJCDQRZYAIOS-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H11ClO3/c1-14-9-4-6-3-8(11(12)13)7(6)5-10(9)15-2/h4-5,8H,3H2,1-2H3/t8-/m0/s1.
What are the key properties of (7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl chloride?
(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl chloride has a molecular weight of 226.66 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl chloride is sourced from PubChem (CID 88889516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).