methyl (6Z)-2-methoxy-3,6-dimethyl-5,8,9,10-tetrahydrobenzo[8]annulene-10-carboxylate

C17H22O3 — CID 10588390

IUPACmethyl (6Z)-2-methoxy-3,6-dimethyl-5,8,9,10-tetrahydrobenzo[8]annulene-10-carboxylate
SMILESCOC(=O)C1CC/C=C(/C)Cc2cc(C)c(OC)cc21
InChIInChI=1S/C17H22O3/c1-11-6-5-7-14(17(18)20-4)15-10-16(19-3)12(2)9-13(15)8-11/h6,9-10,14H,5,7-8H2,1-4H3/b11-6-
InChIKeyFTEWPHARSQQNHQ-WDZFZDKYSA-N
MW274.36 g/mol
LogP3.54
Rot. Bonds2

About methyl (6Z)-2-methoxy-3,6-dimethyl-5,8,9,10-tetrahydrobenzo[8]annulene-10-carboxylate

methyl (6Z)-2-methoxy-3,6-dimethyl-5,8,9,10-tetrahydrobenzo[8]annulene-10-carboxylate (PubChem CID 10588390) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is methyl (6Z)-2-methoxy-3,6-dimethyl-5,8,9,10-tetrahydrobenzo[8]annulene-10-carboxylate.

Molecular Properties

Compound Namemethyl (6Z)-2-methoxy-3,6-dimethyl-5,8,9,10-tetrahydrobenzo[8]annulene-10-carboxylate
PubChem CID10588390
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Namemethyl (6Z)-2-methoxy-3,6-dimethyl-5,8,9,10-tetrahydrobenzo[8]annulene-10-carboxylate
SMILESCOC(=O)C1CC/C=C(/C)Cc2cc(C)c(OC)cc21
InChIInChI=1S/C17H22O3/c1-11-6-5-7-14(17(18)20-4)15-10-16(19-3)12(2)9-13(15)8-11/h6,9-10,14H,5,7-8H2,1-4H3/b11-6-
InChIKeyFTEWPHARSQQNHQ-WDZFZDKYSA-N
XLogP3.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (6Z)-2-methoxy-3,6-dimethyl-5,8,9,10-tetrahydrobenzo[8]annulene-10-carboxylate with MolForge

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Related Compounds

(7S)-3-methoxy-4-methylbicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid
CID 7055821
methyl 6,7-dimethyl-3,4-dihydro-2H-chromene-4-carboxylate
CID 102164054
dimethyl cyclopent-2-ene-1,2-dicarboxylate
CID 14936178
methyl 6-methoxy-4-oxo-2,3-dihydro-1H-naphthalene-1-carboxylate
CID 146174124
methyl 2-oxotricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaene-9-carboxylate
CID 102398113
(4S)-7-methoxy-6-methyl-4-propan-2-yl-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
CID 132934584
methyl 8-methyl-1,2,3,4-tetrahydronaphthalene-1-carboxylate
CID 12778765
3,4-dimethoxy-N-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 45101397
methyl 7-methoxy-5-methyl-2,3-dihydro-1-benzofuran-3-carboxylate
CID 165462888
(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl chloride
CID 88889516
(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carboxylate
CID 7055845
methyl (7S)-bicyclo[4.2.0]octa-1,3,5-triene-7-carboxylate
CID 124511173

Frequently Asked Questions

What is the IUPAC name of methyl (6Z)-2-methoxy-3,6-dimethyl-5,8,9,10-tetrahydrobenzo[8]annulene-10-carboxylate?
The IUPAC name of methyl (6Z)-2-methoxy-3,6-dimethyl-5,8,9,10-tetrahydrobenzo[8]annulene-10-carboxylate (CID 10588390) is methyl (6Z)-2-methoxy-3,6-dimethyl-5,8,9,10-tetrahydrobenzo[8]annulene-10-carboxylate.
What is the SMILES notation for methyl (6Z)-2-methoxy-3,6-dimethyl-5,8,9,10-tetrahydrobenzo[8]annulene-10-carboxylate?
The canonical SMILES for methyl (6Z)-2-methoxy-3,6-dimethyl-5,8,9,10-tetrahydrobenzo[8]annulene-10-carboxylate is COC(=O)C1CC/C=C(/C)Cc2cc(C)c(OC)cc21.
What is the InChIKey of methyl (6Z)-2-methoxy-3,6-dimethyl-5,8,9,10-tetrahydrobenzo[8]annulene-10-carboxylate?
The InChIKey is FTEWPHARSQQNHQ-WDZFZDKYSA-N. The full InChI is InChI=1S/C17H22O3/c1-11-6-5-7-14(17(18)20-4)15-10-16(19-3)12(2)9-13(15)8-11/h6,9-10,14H,5,7-8H2,1-4H3/b11-6-.
What are the key properties of methyl (6Z)-2-methoxy-3,6-dimethyl-5,8,9,10-tetrahydrobenzo[8]annulene-10-carboxylate?
methyl (6Z)-2-methoxy-3,6-dimethyl-5,8,9,10-tetrahydrobenzo[8]annulene-10-carboxylate has a molecular weight of 274.36 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6Z)-2-methoxy-3,6-dimethyl-5,8,9,10-tetrahydrobenzo[8]annulene-10-carboxylate is sourced from PubChem (CID 10588390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).