[(6S,9Z)-13-(methoxymethoxy)-9,13-dimethyl-8-oxo-6-prop-1-en-2-ylcyclotetradec-9-en-2,11-diyn-1-yl] methanesulfonate

C22H30O6S — CID 10598330

IUPAC[(6S,9Z)-13-(methoxymethoxy)-9,13-dimethyl-8-oxo-6-prop-1-en-2-ylcyclotetradec-9-en-2,11-diyn-1-yl] methanesulfonate
SMILESC=C(C)[C@H]1CCC#CC(OS(C)(=O)=O)CC(C)(OCOC)C#C/C=C(/C)C(=O)C1
InChIInChI=1S/C22H30O6S/c1-17(2)19-11-7-8-12-20(28-29(6,24)25)15-22(4,27-16-26-5)13-9-10-18(3)21(23)14-19/h10,19-20H,1,7,11,14-16H2,2-6H3/b18-10-/t19-,20?,22?/m0/s1
InChIKeyINQCADRGNFNWHO-YEYKEHGHSA-N
MW422.54 g/mol
LogP3.00
Rot. Bonds6

About [(6S,9Z)-13-(methoxymethoxy)-9,13-dimethyl-8-oxo-6-prop-1-en-2-ylcyclotetradec-9-en-2,11-diyn-1-yl] methanesulfonate

[(6S,9Z)-13-(methoxymethoxy)-9,13-dimethyl-8-oxo-6-prop-1-en-2-ylcyclotetradec-9-en-2,11-diyn-1-yl] methanesulfonate (PubChem CID 10598330) has the molecular formula C22H30O6S and a molecular weight of 422.54 g/mol. Its IUPAC name is [(6S,9Z)-13-(methoxymethoxy)-9,13-dimethyl-8-oxo-6-prop-1-en-2-ylcyclotetradec-9-en-2,11-diyn-1-yl] methanesulfonate.

Molecular Properties

Compound Name[(6S,9Z)-13-(methoxymethoxy)-9,13-dimethyl-8-oxo-6-prop-1-en-2-ylcyclotetradec-9-en-2,11-diyn-1-yl] methanesulfonate
PubChem CID10598330
Molecular FormulaC22H30O6S
Molecular Weight422.54 g/mol
Exact Mass422.18
IUPAC Name[(6S,9Z)-13-(methoxymethoxy)-9,13-dimethyl-8-oxo-6-prop-1-en-2-ylcyclotetradec-9-en-2,11-diyn-1-yl] methanesulfonate
SMILESC=C(C)[C@H]1CCC#CC(OS(C)(=O)=O)CC(C)(OCOC)C#C/C=C(/C)C(=O)C1
InChIInChI=1S/C22H30O6S/c1-17(2)19-11-7-8-12-20(28-29(6,24)25)15-22(4,27-16-26-5)13-9-10-18(3)21(23)14-19/h10,19-20H,1,7,11,14-16H2,2-6H3/b18-10-/t19-,20?,22?/m0/s1
InChIKeyINQCADRGNFNWHO-YEYKEHGHSA-N
XLogP3.00
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.54
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(6S,9Z)-13-(methoxymethoxy)-9,13-dimethyl-8-oxo-6-prop-1-en-2-ylcyclotetradec-9-en-2,11-diyn-1-yl] methanesulfonate 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

(2Z,13S)-8-[tert-butyl(diphenyl)silyl]oxy-6-(methoxymethoxy)-2,6-dimethyl-13-prop-1-en-2-ylcyclotetradec-2-en-4,9-diyn-1-ol
CID 10650953
methane;(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one;trans-(2R,5R)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
CID 160936177
cobalt;2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one;nickel
CID 87784204
(4R,7Z,11R,13S)-11-hydroxy-7,11-dimethyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),7-diene-6,9,15-trione
CID 162920199
[(1R,2S,6S,9R)-2-(methoxymethoxy)-9-methyl-8-oxo-10-tricyclo[7.2.1.01,6]dodecanyl] methanesulfonate
CID 10360271
(3R,3aS,8aR)-6,8a-dimethyl-3-prop-1-en-2-yl-1,2,3,3a,4,8-hexahydroazulen-5-one
CID 125181476
ethyl (4S,9aS)-9a-methyl-2,7-dioxo-4-prop-1-en-2-yl-4,5,8,9-tetrahydro-3H-1-benzoxepine-6-carboxylate
CID 101179230
(4aR,6R,8R,8aR)-8-hydroxy-4,8a-dimethyl-6-prop-1-en-2-yl-1,4a,5,6,7,8-hexahydronaphthalen-2-one
CID 24786662
2-O-[(3aR,4R,7R)-1,4-dimethyl-2-oxo-7-prop-1-en-2-yl-3,3a,5,6,7,8-hexahydroazulen-4-yl] 1-O-methyl oxalate
CID 101375347
[(2R,5Z,9R)-9-(methoxymethoxy)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl] acetate
CID 10870298
3-(methoxymethoxy)-3-methyl-6-prop-1-en-2-ylcyclohexene
CID 562417
[(1S,2S,5R)-2-azido-2-methyl-5-prop-1-en-2-ylcyclohexyl] methanesulfonate
CID 11011167

Frequently Asked Questions

What is the IUPAC name of [(6S,9Z)-13-(methoxymethoxy)-9,13-dimethyl-8-oxo-6-prop-1-en-2-ylcyclotetradec-9-en-2,11-diyn-1-yl] methanesulfonate?
The IUPAC name of [(6S,9Z)-13-(methoxymethoxy)-9,13-dimethyl-8-oxo-6-prop-1-en-2-ylcyclotetradec-9-en-2,11-diyn-1-yl] methanesulfonate (CID 10598330) is [(6S,9Z)-13-(methoxymethoxy)-9,13-dimethyl-8-oxo-6-prop-1-en-2-ylcyclotetradec-9-en-2,11-diyn-1-yl] methanesulfonate.
What is the SMILES notation for [(6S,9Z)-13-(methoxymethoxy)-9,13-dimethyl-8-oxo-6-prop-1-en-2-ylcyclotetradec-9-en-2,11-diyn-1-yl] methanesulfonate?
The canonical SMILES for [(6S,9Z)-13-(methoxymethoxy)-9,13-dimethyl-8-oxo-6-prop-1-en-2-ylcyclotetradec-9-en-2,11-diyn-1-yl] methanesulfonate is C=C(C)[C@H]1CCC#CC(OS(C)(=O)=O)CC(C)(OCOC)C#C/C=C(/C)C(=O)C1.
What is the InChIKey of [(6S,9Z)-13-(methoxymethoxy)-9,13-dimethyl-8-oxo-6-prop-1-en-2-ylcyclotetradec-9-en-2,11-diyn-1-yl] methanesulfonate?
The InChIKey is INQCADRGNFNWHO-YEYKEHGHSA-N. The full InChI is InChI=1S/C22H30O6S/c1-17(2)19-11-7-8-12-20(28-29(6,24)25)15-22(4,27-16-26-5)13-9-10-18(3)21(23)14-19/h10,19-20H,1,7,11,14-16H2,2-6H3/b18-10-/t19-,20?,22?/m0/s1.
What are the key properties of [(6S,9Z)-13-(methoxymethoxy)-9,13-dimethyl-8-oxo-6-prop-1-en-2-ylcyclotetradec-9-en-2,11-diyn-1-yl] methanesulfonate?
[(6S,9Z)-13-(methoxymethoxy)-9,13-dimethyl-8-oxo-6-prop-1-en-2-ylcyclotetradec-9-en-2,11-diyn-1-yl] methanesulfonate has a molecular weight of 422.54 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,9Z)-13-(methoxymethoxy)-9,13-dimethyl-8-oxo-6-prop-1-en-2-ylcyclotetradec-9-en-2,11-diyn-1-yl] methanesulfonate is sourced from PubChem (CID 10598330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).