lithium;tetrakis(carbon dioxide);[1-(3,4-dihydro-2H-chromen-6-yl)cyclopropyl] formate;methane;bis(6-(1-methylcyclopropyl)-3,4-dihydro-2H-chromene);bis(6-(1-methylcyclopropyl)-2,3-dihydrochromen-4-one);hydroxide

C71H83LiO18 — CID 158556715

IUPAClithium;tetrakis(carbon dioxide);[1-(3,4-dihydro-2H-chromen-6-yl)cyclopropyl] formate;methane;bis(6-(1-methylcyclopropyl)-3,4-dihydro-2H-chromene);bis(6-(1-methylcyclopropyl)-2,3-dihydrochromen-4-one);hydroxide
SMILESC.C.CC1(c2ccc3c(c2)C(=O)CCO3)CC1.CC1(c2ccc3c(c2)C(=O)CCO3)CC1.CC1(c2ccc3c(c2)CCCO3)CC1.CC1(c2ccc3c(c2)CCCO3)CC1.O=C=O.O=C=O.O=C=O.O=C=O.O=COC1(c2ccc3c(c2)CCCO3)CC1.[Li+].[OH-]
InChIInChI=1S/C13H14O3.2C13H14O2.2C13H16O.4CO2.2CH4.Li.H2O/c14-9-16-13(5-6-13)11-3-4-12-10(8-11)2-1-7-15-12;2*1-13(5-6-13)9-2-3-12-10(8-9)11(14)4-7-15-12;2*1-13(6-7-13)11-4-5-12-10(9-11)3-2-8-14-12;4*2-1-3;;;;/h3-4,8-9H,1-2,5-7H2;2*2-3,8H,4-7H2,1H3;2*4-5,9H,2-3,6-8H2,1H3;;;;;2*1H4;;1H2/q;;;;;;;;;;;+1;/p-1
InChIKeyHQJQINYOZKQPGE-UHFFFAOYSA-M
MW1231.37 g/mol
LogP9.47
Rot. Bonds7

About lithium;tetrakis(carbon dioxide);[1-(3,4-dihydro-2H-chromen-6-yl)cyclopropyl] formate;methane;bis(6-(1-methylcyclopropyl)-3,4-dihydro-2H-chromene);bis(6-(1-methylcyclopropyl)-2,3-dihydrochromen-4-one);hydroxide

lithium;tetrakis(carbon dioxide);[1-(3,4-dihydro-2H-chromen-6-yl)cyclopropyl] formate;methane;bis(6-(1-methylcyclopropyl)-3,4-dihydro-2H-chromene);bis(6-(1-methylcyclopropyl)-2,3-dihydrochromen-4-one);hydroxide (PubChem CID 158556715) has the molecular formula C71H83LiO18 and a molecular weight of 1231.37 g/mol. Its IUPAC name is lithium;tetrakis(carbon dioxide);[1-(3,4-dihydro-2H-chromen-6-yl)cyclopropyl] formate;methane;bis(6-(1-methylcyclopropyl)-3,4-dihydro-2H-chromene);bis(6-(1-methylcyclopropyl)-2,3-dihydrochromen-4-one);hydroxide.

Molecular Properties

Compound Namelithium;tetrakis(carbon dioxide);[1-(3,4-dihydro-2H-chromen-6-yl)cyclopropyl] formate;methane;bis(6-(1-methylcyclopropyl)-3,4-dihydro-2H-chromene);bis(6-(1-methylcyclopropyl)-2,3-dihydrochromen-4-one);hydroxide
PubChem CID158556715
Molecular FormulaC71H83LiO18
Molecular Weight1231.37 g/mol
Exact Mass1230.57
IUPAC Namelithium;tetrakis(carbon dioxide);[1-(3,4-dihydro-2H-chromen-6-yl)cyclopropyl] formate;methane;bis(6-(1-methylcyclopropyl)-3,4-dihydro-2H-chromene);bis(6-(1-methylcyclopropyl)-2,3-dihydrochromen-4-one);hydroxide
SMILESC.C.CC1(c2ccc3c(c2)C(=O)CCO3)CC1.CC1(c2ccc3c(c2)C(=O)CCO3)CC1.CC1(c2ccc3c(c2)CCCO3)CC1.CC1(c2ccc3c(c2)CCCO3)CC1.O=C=O.O=C=O.O=C=O.O=C=O.O=COC1(c2ccc3c(c2)CCCO3)CC1.[Li+].[OH-]
InChIInChI=1S/C13H14O3.2C13H14O2.2C13H16O.4CO2.2CH4.Li.H2O/c14-9-16-13(5-6-13)11-3-4-12-10(8-11)2-1-7-15-12;2*1-13(5-6-13)9-2-3-12-10(8-9)11(14)4-7-15-12;2*1-13(6-7-13)11-4-5-12-10(9-11)3-2-8-14-12;4*2-1-3;;;;/h3-4,8-9H,1-2,5-7H2;2*2-3,8H,4-7H2,1H3;2*4-5,9H,2-3,6-8H2,1H3;;;;;2*1H4;;1H2/q;;;;;;;;;;;+1;/p-1
InChIKeyHQJQINYOZKQPGE-UHFFFAOYSA-M
XLogP9.47
TPSA273.15 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds7
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001231.37
LogP ≤ 59.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze lithium;tetrakis(carbon dioxide);[1-(3,4-dihydro-2H-chromen-6-yl)cyclopropyl] formate;methane;bis(6-(1-methylcyclopropyl)-3,4-dihydro-2H-chromene);bis(6-(1-methylcyclopropyl)-2,3-dihydrochromen-4-one);hydroxide with MolForge

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Related Compounds

[1-(3,4-dihydro-2H-chromen-6-yl)cyclopropyl] formate
CID 59636910
lithium;carbon dioxide;1-(3,4-dihydro-2H-chromen-6-yl)cyclopropan-1-ol;6-(1-methylcyclopropyl)-3,4-dihydro-2H-chromene;hydroxide
CID 159329974
6-(2-methyloxiran-2-yl)-3,4-dihydro-2H-chromene
CID 82468795
2,3,7,8,9,10-hexahydropyrano[2,3-h][1]benzoxepin-4-one
CID 165353041
2-[3-(3,4-dihydro-2H-chromen-6-yl)oxetan-3-yl]propanoic acid
CID 116872070
7-ethoxy-3,4-dihydro-2H-1-benzoxepin-5-one
CID 43154986
5-[7-(1-formyloxycyclopropyl)-9,10-dihydrophenanthren-2-yl]-3-methyl-1,2-oxazole-4-carboxylic acid
CID 89449270
1-(2,3-dihydro-1-benzofuran-5-yl)cycloheptan-1-amine
CID 104542199
3,7-bis(3,4-dihydro-2H-chromene-6-carbonyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one
CID 142768959
1-(2,3-dihydro-1-benzofuran-5-yl)cyclohexane-1-carboxylic acid
CID 117367919
1-(3,4-dihydro-2H-chromen-6-yl)cyclobutane-1-carbohydrazide
CID 116844327
5-(1-methylcyclobutyl)-1,3-benzodioxole
CID 130983520

Frequently Asked Questions

What is the IUPAC name of lithium;tetrakis(carbon dioxide);[1-(3,4-dihydro-2H-chromen-6-yl)cyclopropyl] formate;methane;bis(6-(1-methylcyclopropyl)-3,4-dihydro-2H-chromene);bis(6-(1-methylcyclopropyl)-2,3-dihydrochromen-4-one);hydroxide?
The IUPAC name of lithium;tetrakis(carbon dioxide);[1-(3,4-dihydro-2H-chromen-6-yl)cyclopropyl] formate;methane;bis(6-(1-methylcyclopropyl)-3,4-dihydro-2H-chromene);bis(6-(1-methylcyclopropyl)-2,3-dihydrochromen-4-one);hydroxide (CID 158556715) is lithium;tetrakis(carbon dioxide);[1-(3,4-dihydro-2H-chromen-6-yl)cyclopropyl] formate;methane;bis(6-(1-methylcyclopropyl)-3,4-dihydro-2H-chromene);bis(6-(1-methylcyclopropyl)-2,3-dihydrochromen-4-one);hydroxide.
What is the SMILES notation for lithium;tetrakis(carbon dioxide);[1-(3,4-dihydro-2H-chromen-6-yl)cyclopropyl] formate;methane;bis(6-(1-methylcyclopropyl)-3,4-dihydro-2H-chromene);bis(6-(1-methylcyclopropyl)-2,3-dihydrochromen-4-one);hydroxide?
The canonical SMILES for lithium;tetrakis(carbon dioxide);[1-(3,4-dihydro-2H-chromen-6-yl)cyclopropyl] formate;methane;bis(6-(1-methylcyclopropyl)-3,4-dihydro-2H-chromene);bis(6-(1-methylcyclopropyl)-2,3-dihydrochromen-4-one);hydroxide is C.C.CC1(c2ccc3c(c2)C(=O)CCO3)CC1.CC1(c2ccc3c(c2)C(=O)CCO3)CC1.CC1(c2ccc3c(c2)CCCO3)CC1.CC1(c2ccc3c(c2)CCCO3)CC1.O=C=O.O=C=O.O=C=O.O=C=O.O=COC1(c2ccc3c(c2)CCCO3)CC1.[Li+].[OH-].
What is the InChIKey of lithium;tetrakis(carbon dioxide);[1-(3,4-dihydro-2H-chromen-6-yl)cyclopropyl] formate;methane;bis(6-(1-methylcyclopropyl)-3,4-dihydro-2H-chromene);bis(6-(1-methylcyclopropyl)-2,3-dihydrochromen-4-one);hydroxide?
The InChIKey is HQJQINYOZKQPGE-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H14O3.2C13H14O2.2C13H16O.4CO2.2CH4.Li.H2O/c14-9-16-13(5-6-13)11-3-4-12-10(8-11)2-1-7-15-12;2*1-13(5-6-13)9-2-3-12-10(8-9)11(14)4-7-15-12;2*1-13(6-7-13)11-4-5-12-10(9-11)3-2-8-14-12;4*2-1-3;;;;/h3-4,8-9H,1-2,5-7H2;2*2-3,8H,4-7H2,1H3;2*4-5,9H,2-3,6-8H2,1H3;;;;;2*1H4;;1H2/q;;;;;;;;;;;+1;/p-1.
What are the key properties of lithium;tetrakis(carbon dioxide);[1-(3,4-dihydro-2H-chromen-6-yl)cyclopropyl] formate;methane;bis(6-(1-methylcyclopropyl)-3,4-dihydro-2H-chromene);bis(6-(1-methylcyclopropyl)-2,3-dihydrochromen-4-one);hydroxide?
lithium;tetrakis(carbon dioxide);[1-(3,4-dihydro-2H-chromen-6-yl)cyclopropyl] formate;methane;bis(6-(1-methylcyclopropyl)-3,4-dihydro-2H-chromene);bis(6-(1-methylcyclopropyl)-2,3-dihydrochromen-4-one);hydroxide has a molecular weight of 1231.37 g/mol, XLogP of 9.47, 7 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;tetrakis(carbon dioxide);[1-(3,4-dihydro-2H-chromen-6-yl)cyclopropyl] formate;methane;bis(6-(1-methylcyclopropyl)-3,4-dihydro-2H-chromene);bis(6-(1-methylcyclopropyl)-2,3-dihydrochromen-4-one);hydroxide is sourced from PubChem (CID 158556715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).