lithium;(1R,2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-[4-(oxomethyl)phenoxy]propan-1-olate;carbanide;cyclopentane

C28H42LiO4-3 — CID 176697271

IUPAClithium;(1R,2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-[4-(oxomethyl)phenoxy]propan-1-olate;carbanide;cyclopentane
SMILESCC1CC[C@@H]2C(CO1)[C@H]([C@@H](C)[C@H]([O-])Oc1ccc([C-]=O)cc1)CC[C@H]2C.[CH-]1CCCC1.[CH3-].[Li+]
InChIInChI=1S/C22H30O4.C5H9.CH3.Li/c1-14-4-10-20(21-13-25-15(2)5-11-19(14)21)16(3)22(24)26-18-8-6-17(12-23)7-9-18;1-2-4-5-3-1;;/h6-9,14-16,19-22H,4-5,10-11,13H2,1-3H3;1H,2-5H2;1H3;/q-2;2*-1;+1/t14-,15?,16-,19+,20+,21?,22-;;;/m1.../s1
InChIKeyQEVAATPSFVTSJN-KJGQXNQOSA-N
MW449.58 g/mol
LogP2.54
Rot. Bonds5

About lithium;(1R,2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-[4-(oxomethyl)phenoxy]propan-1-olate;carbanide;cyclopentane

lithium;(1R,2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-[4-(oxomethyl)phenoxy]propan-1-olate;carbanide;cyclopentane (PubChem CID 176697271) has the molecular formula C28H42LiO4-3 and a molecular weight of 449.58 g/mol. Its IUPAC name is lithium;(1R,2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-[4-(oxomethyl)phenoxy]propan-1-olate;carbanide;cyclopentane.

Molecular Properties

Compound Namelithium;(1R,2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-[4-(oxomethyl)phenoxy]propan-1-olate;carbanide;cyclopentane
PubChem CID176697271
Molecular FormulaC28H42LiO4-3
Molecular Weight449.58 g/mol
Exact Mass449.33
IUPAC Namelithium;(1R,2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-[4-(oxomethyl)phenoxy]propan-1-olate;carbanide;cyclopentane
SMILESCC1CC[C@@H]2C(CO1)[C@H]([C@@H](C)[C@H]([O-])Oc1ccc([C-]=O)cc1)CC[C@H]2C.[CH-]1CCCC1.[CH3-].[Li+]
InChIInChI=1S/C22H30O4.C5H9.CH3.Li/c1-14-4-10-20(21-13-25-15(2)5-11-19(14)21)16(3)22(24)26-18-8-6-17(12-23)7-9-18;1-2-4-5-3-1;;/h6-9,14-16,19-22H,4-5,10-11,13H2,1-3H3;1H,2-5H2;1H3;/q-2;2*-1;+1/t14-,15?,16-,19+,20+,21?,22-;;;/m1.../s1
InChIKeyQEVAATPSFVTSJN-KJGQXNQOSA-N
XLogP2.54
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze lithium;(1R,2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-[4-(oxomethyl)phenoxy]propan-1-olate;carbanide;cyclopentane 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

Methyl 4-[4-[4-(2-cyclopentylacetyl)-2,3-dimethylphenoxy]butoxy]benzoate
CID 90680947
trans-4-Pentyloxy-benzoic acid 4-(4-propyl-cyclohexyl)-phenyl ester
CID 53416199
4-(6-Acryloyloxyhexyloxy)-benzoesaure (4-(trans-4-propylcycl ohexyl)-phenylester)
CID 18730743
Ethyl 4-[(3,4-dimethylphenyl)methoxy]benzoate
CID 12398521
(E)-3-(6-butan-2-yl-8,12,13-trioxatricyclo[8.2.1.02,7]trideca-2(7),3,5-trien-4-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 57398655
2-[(1R,2S,5R)-2-ethenyl-2-methyl-5-prop-1-en-2-ylcyclohexyl]prop-2-enyl 4-methoxybenzoate
CID 86581308
2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl 4-methoxybenzoate
CID 118707503
1-Methylheptyl (S)-4-(4-(hexyloxy)benzoyl)benzoate
CID 6455081
5OBzo5cHP
CID 53416196
3OBzo5cHP
CID 53416197
3OBzo3cHP
CID 53416200
Ethyl 4-(4-hexylcyclohexanecarbonyl)oxybenzoate
CID 3905446

Frequently Asked Questions

What is the IUPAC name of lithium;(1R,2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-[4-(oxomethyl)phenoxy]propan-1-olate;carbanide;cyclopentane?
The IUPAC name of lithium;(1R,2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-[4-(oxomethyl)phenoxy]propan-1-olate;carbanide;cyclopentane (CID 176697271) is lithium;(1R,2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-[4-(oxomethyl)phenoxy]propan-1-olate;carbanide;cyclopentane.
What is the SMILES notation for lithium;(1R,2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-[4-(oxomethyl)phenoxy]propan-1-olate;carbanide;cyclopentane?
The canonical SMILES for lithium;(1R,2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-[4-(oxomethyl)phenoxy]propan-1-olate;carbanide;cyclopentane is CC1CC[C@@H]2C(CO1)[C@H]([C@@H](C)[C@H]([O-])Oc1ccc([C-]=O)cc1)CC[C@H]2C.[CH-]1CCCC1.[CH3-].[Li+].
What is the InChIKey of lithium;(1R,2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-[4-(oxomethyl)phenoxy]propan-1-olate;carbanide;cyclopentane?
The InChIKey is QEVAATPSFVTSJN-KJGQXNQOSA-N. The full InChI is InChI=1S/C22H30O4.C5H9.CH3.Li/c1-14-4-10-20(21-13-25-15(2)5-11-19(14)21)16(3)22(24)26-18-8-6-17(12-23)7-9-18;1-2-4-5-3-1;;/h6-9,14-16,19-22H,4-5,10-11,13H2,1-3H3;1H,2-5H2;1H3;/q-2;2*-1;+1/t14-,15?,16-,19+,20+,21?,22-;;;/m1.../s1.
What are the key properties of lithium;(1R,2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-[4-(oxomethyl)phenoxy]propan-1-olate;carbanide;cyclopentane?
lithium;(1R,2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-[4-(oxomethyl)phenoxy]propan-1-olate;carbanide;cyclopentane has a molecular weight of 449.58 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;(1R,2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-[4-(oxomethyl)phenoxy]propan-1-olate;carbanide;cyclopentane is sourced from PubChem (CID 176697271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).