cyclohexyl (10,12-dihydroxy-4,5-dimethyl-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-9,12-dien-11-yl) sulfite

C22H31NO5S — CID 90832383

IUPACcyclohexyl (10,12-dihydroxy-4,5-dimethyl-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-9,12-dien-11-yl) sulfite
SMILESCC1C(C)C2CC1C1C3CC(c4c3c(O)n(OS(=O)OC3CCCCC3)c4O)C21
InChIInChI=1S/C22H31NO5S/c1-10-11(2)14-8-13(10)17-15-9-16(18(14)17)20-19(15)21(24)23(22(20)25)28-29(26)27-12-6-4-3-5-7-12/h10-18,24-25H,3-9H2,1-2H3
InChIKeyRPWDYZHXLKMJJU-UHFFFAOYSA-N
MW421.56 g/mol
LogP3.99
Rot. Bonds4

About cyclohexyl (10,12-dihydroxy-4,5-dimethyl-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-9,12-dien-11-yl) sulfite

cyclohexyl (10,12-dihydroxy-4,5-dimethyl-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-9,12-dien-11-yl) sulfite (PubChem CID 90832383) has the molecular formula C22H31NO5S and a molecular weight of 421.56 g/mol. Its IUPAC name is cyclohexyl (10,12-dihydroxy-4,5-dimethyl-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-9,12-dien-11-yl) sulfite.

Molecular Properties

Compound Namecyclohexyl (10,12-dihydroxy-4,5-dimethyl-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-9,12-dien-11-yl) sulfite
PubChem CID90832383
Molecular FormulaC22H31NO5S
Molecular Weight421.56 g/mol
Exact Mass421.19
IUPAC Namecyclohexyl (10,12-dihydroxy-4,5-dimethyl-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-9,12-dien-11-yl) sulfite
SMILESCC1C(C)C2CC1C1C3CC(c4c3c(O)n(OS(=O)OC3CCCCC3)c4O)C21
InChIInChI=1S/C22H31NO5S/c1-10-11(2)14-8-13(10)17-15-9-16(18(14)17)20-19(15)21(24)23(22(20)25)28-29(26)27-12-6-4-3-5-7-12/h10-18,24-25H,3-9H2,1-2H3
InChIKeyRPWDYZHXLKMJJU-UHFFFAOYSA-N
XLogP3.99
TPSA80.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

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Related Compounds

(10,12-Dihydroxy-4,5-dimethyl-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-9,12-dien-11-yl) trifluoromethanesulfonate
CID 53666031
(3,5-Dihydroxy-8,9-dimethyl-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl sulfite
CID 53857034
(9,11-Diethyl-3,5-dihydroxy-4-azatetracyclo[5.5.1.02,6.08,12]trideca-2,5-dien-4-yl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl sulfite
CID 53909372
(10,12-Dihydroxy-4,5-dimethyl-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-9,12-dien-11-yl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl sulfite
CID 53933466
(9,11-Diethyl-3,5-dihydroxy-4-azatetracyclo[5.5.1.02,6.08,12]trideca-2,5-dien-4-yl) trifluoromethanesulfonate
CID 54345976
(10,12-Dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl) 1,1,2,2-tetrafluorobut-3-ene-1-sulfonate
CID 123504529
4-Hydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 54184071
(3,5-Dihydroxy-8,9-dimethyl-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl) butane-1-sulfonate
CID 54226631
9,11-Diethyl-4-azatetracyclo[5.5.1.02,6.08,12]trideca-2,5-diene-3,5-diol
CID 54482874
4,5-Dimethyl-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-9,12-diene-10,12-diol
CID 54492301
(9,11-Diethyl-3,5-dihydroxy-4-azatetracyclo[5.5.1.02,6.08,12]trideca-2,5-dien-4-yl) methanesulfonate
CID 54503537
11-Methyl-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-9,12-diene-10,12-diol
CID 90921768

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (10,12-dihydroxy-4,5-dimethyl-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-9,12-dien-11-yl) sulfite?
The IUPAC name of cyclohexyl (10,12-dihydroxy-4,5-dimethyl-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-9,12-dien-11-yl) sulfite (CID 90832383) is cyclohexyl (10,12-dihydroxy-4,5-dimethyl-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-9,12-dien-11-yl) sulfite.
What is the SMILES notation for cyclohexyl (10,12-dihydroxy-4,5-dimethyl-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-9,12-dien-11-yl) sulfite?
The canonical SMILES for cyclohexyl (10,12-dihydroxy-4,5-dimethyl-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-9,12-dien-11-yl) sulfite is CC1C(C)C2CC1C1C3CC(c4c3c(O)n(OS(=O)OC3CCCCC3)c4O)C21.
What is the InChIKey of cyclohexyl (10,12-dihydroxy-4,5-dimethyl-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-9,12-dien-11-yl) sulfite?
The InChIKey is RPWDYZHXLKMJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO5S/c1-10-11(2)14-8-13(10)17-15-9-16(18(14)17)20-19(15)21(24)23(22(20)25)28-29(26)27-12-6-4-3-5-7-12/h10-18,24-25H,3-9H2,1-2H3.
What are the key properties of cyclohexyl (10,12-dihydroxy-4,5-dimethyl-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-9,12-dien-11-yl) sulfite?
cyclohexyl (10,12-dihydroxy-4,5-dimethyl-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-9,12-dien-11-yl) sulfite has a molecular weight of 421.56 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (10,12-dihydroxy-4,5-dimethyl-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-9,12-dien-11-yl) sulfite is sourced from PubChem (CID 90832383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).