CID 100975612

C17H29ClHgO3 — CID 100975612

IUPAC—
SMILESCC(=O)OC[C@@H]1[C@@]2(C)CC[CH]C(C)(C)[C@@H]2CC[C@@]1(C)O.[Cl-].[Hg+]
InChIInChI=1S/C17H29O3.ClH.Hg/c1-12(18)20-11-14-16(4)9-6-8-15(2,3)13(16)7-10-17(14,5)19;;/h8,13-14,19H,6-7,9-11H2,1-5H3;1H;/q;;+1/p-1/t13-,14+,16-,17+;;/m0../s1
InChIKeyLZBPOYZYOFSZBX-VWLZYEGWSA-M
MW517.46 g/mol
LogP0.36
Rot. Bonds2

About CID 100975612

CID 100975612 (PubChem CID 100975612) has the molecular formula C17H29ClHgO3 and a molecular weight of 517.46 g/mol.

Molecular Properties

Compound NameCID 100975612
PubChem CID100975612
Molecular FormulaC17H29ClHgO3
Molecular Weight517.46 g/mol
Exact Mass518.15
IUPAC Name—
SMILESCC(=O)OC[C@@H]1[C@@]2(C)CC[CH]C(C)(C)[C@@H]2CC[C@@]1(C)O.[Cl-].[Hg+]
InChIInChI=1S/C17H29O3.ClH.Hg/c1-12(18)20-11-14-16(4)9-6-8-15(2,3)13(16)7-10-17(14,5)19;;/h8,13-14,19H,6-7,9-11H2,1-5H3;1H;/q;;+1/p-1/t13-,14+,16-,17+;;/m0../s1
InChIKeyLZBPOYZYOFSZBX-VWLZYEGWSA-M
XLogP0.36
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.46
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1R,3S,6S)-3-ethylsulfanyl-6-hydroxy-2,2,6-trimethylcyclohexyl]methyl acetate
CID 138976454
2-[(1S,2S,4aR,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate
CID 906658
2-[(1R,2S,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate
CID 40539116
[(1'S,4'aS,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,4a,6,7,8-hexahydro-1H-naphthalene]-1'-yl]methyl acetate
CID 23642987
[(1R,2S,3S,6S)-2-ethenyl-3,6-dihydroxy-2,6-dimethylcyclohexyl]methyl acetate
CID 10911709
[(1S,2R,3R,4S)-3-(acetyloxymethyl)-4-hydroxy-2-(hydroxymethyl)-2,4-dimethylcyclohexyl]-chloromercury
CID 134856502
(2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methyl methanesulfonate
CID 76744348
[(E)-5-[(1R,2S,4aR,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate
CID 162994762
1-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propan-2-one
CID 11832362
ethyl 2-[(1S,2S,4aR,6S,8aS)-6-acetyloxy-2-formyl-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetate
CID 164671696
2-[(1S,2S,4aR,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid
CID 812514
1-ethyl-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 76550157

Frequently Asked Questions

What is the IUPAC name of CID 100975612?
The IUPAC name of CID 100975612 (CID 100975612) is not available.
What is the SMILES notation for CID 100975612?
The canonical SMILES for CID 100975612 is CC(=O)OC[C@@H]1[C@@]2(C)CC[CH]C(C)(C)[C@@H]2CC[C@@]1(C)O.[Cl-].[Hg+].
What is the InChIKey of CID 100975612?
The InChIKey is LZBPOYZYOFSZBX-VWLZYEGWSA-M. The full InChI is InChI=1S/C17H29O3.ClH.Hg/c1-12(18)20-11-14-16(4)9-6-8-15(2,3)13(16)7-10-17(14,5)19;;/h8,13-14,19H,6-7,9-11H2,1-5H3;1H;/q;;+1/p-1/t13-,14+,16-,17+;;/m0../s1.
What are the key properties of CID 100975612?
CID 100975612 has a molecular weight of 517.46 g/mol, XLogP of 0.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 100975612 is sourced from PubChem (CID 100975612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).