calcium;hydride;6-pentadecyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol

C21H38CaOS — CID 175207865

IUPACcalcium;hydride;6-pentadecyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol
SMILESCCCCCCCCCCCCCCCC12C=CC=CC1(O)S2.[Ca+2].[H-].[H-]
InChIInChI=1S/C21H36OS.Ca.2H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-18-15-16-19-21(20,22)23-20;;;/h15-16,18-19,22H,2-14,17H2,1H3;;;/q;+2;2*-1
InChIKeyUQEASUGMTNLYIS-UHFFFAOYSA-N
MW378.68 g/mol
LogP6.61
Rot. Bonds14

About calcium;hydride;6-pentadecyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol

calcium;hydride;6-pentadecyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol (PubChem CID 175207865) has the molecular formula C21H38CaOS and a molecular weight of 378.68 g/mol. Its IUPAC name is calcium;hydride;6-pentadecyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol.

Molecular Properties

Compound Namecalcium;hydride;6-pentadecyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol
PubChem CID175207865
Molecular FormulaC21H38CaOS
Molecular Weight378.68 g/mol
Exact Mass378.23
IUPAC Namecalcium;hydride;6-pentadecyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol
SMILESCCCCCCCCCCCCCCCC12C=CC=CC1(O)S2.[Ca+2].[H-].[H-]
InChIInChI=1S/C21H36OS.Ca.2H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-18-15-16-19-21(20,22)23-20;;;/h15-16,18-19,22H,2-14,17H2,1H3;;;/q;+2;2*-1
InChIKeyUQEASUGMTNLYIS-UHFFFAOYSA-N
XLogP6.61
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.68
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

6-octadecyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol
CID 154087876
6-octyl-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-ol
CID 141330594
1-nonyl-2-octylcyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 174885576
calcium;hydride;octane
CID 173403164
(4S)-4-hexadecyl-4-hydroxycyclopent-2-en-1-one
CID 101350451
1-heptylcyclohex-2-en-1-ol
CID 86052671
potassium;hexane;hydroxide
CID 158076133
1-heptadecylcyclopropan-1-ol
CID 2802251
2-heptyl-2-octyl-1,3-dioxole
CID 141318565
lithium;dodecane;hydride
CID 173115706
sodium;hydride;tridecane
CID 172995973
trilithium;hydride;icosane
CID 173415382

Frequently Asked Questions

What is the IUPAC name of calcium;hydride;6-pentadecyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol?
The IUPAC name of calcium;hydride;6-pentadecyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol (CID 175207865) is calcium;hydride;6-pentadecyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol.
What is the SMILES notation for calcium;hydride;6-pentadecyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol?
The canonical SMILES for calcium;hydride;6-pentadecyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol is CCCCCCCCCCCCCCCC12C=CC=CC1(O)S2.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;hydride;6-pentadecyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol?
The InChIKey is UQEASUGMTNLYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36OS.Ca.2H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-18-15-16-19-21(20,22)23-20;;;/h15-16,18-19,22H,2-14,17H2,1H3;;;/q;+2;2*-1.
What are the key properties of calcium;hydride;6-pentadecyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol?
calcium;hydride;6-pentadecyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol has a molecular weight of 378.68 g/mol, XLogP of 6.61, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;hydride;6-pentadecyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol is sourced from PubChem (CID 175207865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).