bis[(5R)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl] sulfate

C20H30O4S — CID 139659428

IUPACbis[(5R)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl] sulfate
SMILESC=C(C)[C@@H]1CCC(C)=C(OS(=O)(=O)OC2=C(C)CC[C@@H](C(=C)C)C2)C1
InChIInChI=1S/C20H30O4S/c1-13(2)17-9-7-15(5)19(11-17)23-25(21,22)24-20-12-18(14(3)4)10-8-16(20)6/h17-18H,1,3,7-12H2,2,4-6H3/t17-,18-/m1/s1
InChIKeyPVRIZRBJMHRJTG-QZTJIDSGSA-N
MW366.52 g/mol
LogP5.56
Rot. Bonds6

About bis[(5R)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl] sulfate

bis[(5R)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl] sulfate (PubChem CID 139659428) has the molecular formula C20H30O4S and a molecular weight of 366.52 g/mol. Its IUPAC name is bis[(5R)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl] sulfate.

Molecular Properties

Compound Namebis[(5R)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl] sulfate
PubChem CID139659428
Molecular FormulaC20H30O4S
Molecular Weight366.52 g/mol
Exact Mass366.19
IUPAC Namebis[(5R)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl] sulfate
SMILESC=C(C)[C@@H]1CCC(C)=C(OS(=O)(=O)OC2=C(C)CC[C@@H](C(=C)C)C2)C1
InChIInChI=1S/C20H30O4S/c1-13(2)17-9-7-15(5)19(11-17)23-25(21,22)24-20-12-18(14(3)4)10-8-16(20)6/h17-18H,1,3,7-12H2,2,4-6H3/t17-,18-/m1/s1
InChIKeyPVRIZRBJMHRJTG-QZTJIDSGSA-N
XLogP5.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.52
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze bis[(5R)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl] sulfate 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

tris[(5R)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl] borate
CID 139768639
(4R)-2-isocyanato-1-methyl-4-prop-1-en-2-ylcyclohexene
CID 139707102
(5S,8S,8aS)-3,8-dimethyl-5-prop-1-en-2-yl-1,2,4,5,6,7,8,8a-octahydroazulene
CID 15834756
(3S)-3,8-dimethyl-5-prop-1-en-2-yl-3,3a,4,5,6,7-hexahydro-2H-azulen-1-one
CID 89486334
methyl 2-[(1R,7R,8aS)-4-methyl-7-prop-1-en-2-yl-1,2,3,5,6,7,8,8a-octahydroazulen-1-yl]acetate
CID 21159109
(5R)-5-prop-1-en-2-ylpiperidin-2-one
CID 89476530
(2R)-2-[(1R,5R)-2-methyl-5-prop-1-en-2-yl-3-triethylsilyloxycyclohex-2-en-1-yl]cyclohexan-1-one
CID 125113914
(1R,4S,7R)-1,4-dimethyl-7-prop-1-en-2-yl-1,2,3,4,5,6,7,8-octahydroazulene
CID 124524881
[(7R)-1-methyl-7-prop-1-en-2-yl-5,6,7,8-tetrahydronaphthalen-2-yl] acetate
CID 14681772
molecular hydrogen;(5R)-5-prop-1-en-2-ylpiperidin-2-one
CID 144543006
cis-(2S,4R)-2-hydroperoxy-1-methylidene-4-prop-1-en-2-ylcyclohexane
CID 6431189
(4-prop-1-en-2-ylcyclohexen-1-yl)methanesulfonic acid
CID 118596934

Frequently Asked Questions

What is the IUPAC name of bis[(5R)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl] sulfate?
The IUPAC name of bis[(5R)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl] sulfate (CID 139659428) is bis[(5R)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl] sulfate.
What is the SMILES notation for bis[(5R)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl] sulfate?
The canonical SMILES for bis[(5R)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl] sulfate is C=C(C)[C@@H]1CCC(C)=C(OS(=O)(=O)OC2=C(C)CC[C@@H](C(=C)C)C2)C1.
What is the InChIKey of bis[(5R)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl] sulfate?
The InChIKey is PVRIZRBJMHRJTG-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H30O4S/c1-13(2)17-9-7-15(5)19(11-17)23-25(21,22)24-20-12-18(14(3)4)10-8-16(20)6/h17-18H,1,3,7-12H2,2,4-6H3/t17-,18-/m1/s1.
What are the key properties of bis[(5R)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl] sulfate?
bis[(5R)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl] sulfate has a molecular weight of 366.52 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(5R)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl] sulfate is sourced from PubChem (CID 139659428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).