CID 100975621

C17H27ClHgO2 — CID 100975621

IUPAC—
SMILESCC1(C)[CH]CC[C@@]2(C)C1CC[C@@]1(C)OC(=O)CCC21.[Cl-].[Hg+]
InChIInChI=1S/C17H27O2.ClH.Hg/c1-15(2)9-5-10-16(3)12(15)8-11-17(4)13(16)6-7-14(18)19-17;;/h9,12-13H,5-8,10-11H2,1-4H3;1H;/q;;+1/p-1/t12?,13?,16-,17+;;/m0../s1
InChIKeyHMHPRBODHVVDIK-KEGAZOASSA-M
MW499.44 g/mol
LogP1.14
Rot. Bonds

About CID 100975621

CID 100975621 (PubChem CID 100975621) has the molecular formula C17H27ClHgO2 and a molecular weight of 499.44 g/mol.

Molecular Properties

Compound NameCID 100975621
PubChem CID100975621
Molecular FormulaC17H27ClHgO2
Molecular Weight499.44 g/mol
Exact Mass500.14
IUPAC Name—
SMILESCC1(C)[CH]CC[C@@]2(C)C1CC[C@@]1(C)OC(=O)CCC21.[Cl-].[Hg+]
InChIInChI=1S/C17H27O2.ClH.Hg/c1-15(2)9-5-10-16(3)12(15)8-11-17(4)13(16)6-7-14(18)19-17;;/h9,12-13H,5-8,10-11H2,1-4H3;1H;/q;;+1/p-1/t12?,13?,16-,17+;;/m0../s1
InChIKeyHMHPRBODHVVDIK-KEGAZOASSA-M
XLogP1.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.44
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze CID 100975621 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

5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-2-one
CID 12742959
(5S)-5-[(3S,3aR,5aR,9aR)-3a,6,6,9a-tetramethyl-7-oxo-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-5-methyloxolan-2-one
CID 122473556
(3aR,9aS,9bR)-8-fluoro-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one
CID 164887829
8-chloro-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one
CID 162410007
(3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran;(3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one;3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran;3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one
CID 159370591
(3aR,8S,9aS,9bR)-3a,6,6,9a-tetramethyl-8-phenyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one
CID 166130483
(4aR,6aS,10aS,10bR)-4a,7,7,10a-tetramethyl-1,5,6,6a,8,9,10,10b-octahydronaphtho[2,1-d][1,3]dioxin-3-one
CID 71580669
(3aR,9aS,9bR)-3a,9a-dimethyl-4,5,5a,6,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-one
CID 143398960
3a,6,6,9,9a-pentamethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one
CID 123771473
(12aS)-12a-methyl-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromen-2-one
CID 58655476
(1S,2S,5S,9S,10R,13R,14S)-5,10,14-trimethyl-6,16-dioxapentacyclo[12.3.3.01,13.02,10.05,9]icosane-7,15-dione
CID 18502822
(1R,3R,5S,10R,11R)-5,11,16,16-tetramethyl-2,6,15-trioxatetracyclo[9.5.0.01,3.05,10]hexadecane-7,14-dione
CID 98173220

Frequently Asked Questions

What is the IUPAC name of CID 100975621?
The IUPAC name of CID 100975621 (CID 100975621) is not available.
What is the SMILES notation for CID 100975621?
The canonical SMILES for CID 100975621 is CC1(C)[CH]CC[C@@]2(C)C1CC[C@@]1(C)OC(=O)CCC21.[Cl-].[Hg+].
What is the InChIKey of CID 100975621?
The InChIKey is HMHPRBODHVVDIK-KEGAZOASSA-M. The full InChI is InChI=1S/C17H27O2.ClH.Hg/c1-15(2)9-5-10-16(3)12(15)8-11-17(4)13(16)6-7-14(18)19-17;;/h9,12-13H,5-8,10-11H2,1-4H3;1H;/q;;+1/p-1/t12?,13?,16-,17+;;/m0../s1.
What are the key properties of CID 100975621?
CID 100975621 has a molecular weight of 499.44 g/mol, XLogP of 1.14, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 100975621 is sourced from PubChem (CID 100975621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).