[(1R,2R,5S,6R)-2-prop-2-enyl-3,7-dioxabicyclo[4.1.0]heptan-5-yl] nonane-1-sulfonate

C17H30O5S — CID 10936925

IUPAC[(1R,2R,5S,6R)-2-prop-2-enyl-3,7-dioxabicyclo[4.1.0]heptan-5-yl] nonane-1-sulfonate
SMILESC=CC[C@H]1OC[C@H](OS(=O)(=O)CCCCCCCCC)[C@@H]2O[C@@H]21
InChIInChI=1S/C17H30O5S/c1-3-5-6-7-8-9-10-12-23(18,19)22-15-13-20-14(11-4-2)16-17(15)21-16/h4,14-17H,2-3,5-13H2,1H3/t14-,15+,16-,17+/m1/s1
InChIKeyICHUMKNYGNVRFQ-TWMKSMIVSA-N
MW346.49 g/mol
LogP3.19
Rot. Bonds12

About [(1R,2R,5S,6R)-2-prop-2-enyl-3,7-dioxabicyclo[4.1.0]heptan-5-yl] nonane-1-sulfonate

[(1R,2R,5S,6R)-2-prop-2-enyl-3,7-dioxabicyclo[4.1.0]heptan-5-yl] nonane-1-sulfonate (PubChem CID 10936925) has the molecular formula C17H30O5S and a molecular weight of 346.49 g/mol. Its IUPAC name is [(1R,2R,5S,6R)-2-prop-2-enyl-3,7-dioxabicyclo[4.1.0]heptan-5-yl] nonane-1-sulfonate.

Molecular Properties

Compound Name[(1R,2R,5S,6R)-2-prop-2-enyl-3,7-dioxabicyclo[4.1.0]heptan-5-yl] nonane-1-sulfonate
PubChem CID10936925
Molecular FormulaC17H30O5S
Molecular Weight346.49 g/mol
Exact Mass346.18
IUPAC Name[(1R,2R,5S,6R)-2-prop-2-enyl-3,7-dioxabicyclo[4.1.0]heptan-5-yl] nonane-1-sulfonate
SMILESC=CC[C@H]1OC[C@H](OS(=O)(=O)CCCCCCCCC)[C@@H]2O[C@@H]21
InChIInChI=1S/C17H30O5S/c1-3-5-6-7-8-9-10-12-23(18,19)22-15-13-20-14(11-4-2)16-17(15)21-16/h4,14-17H,2-3,5-13H2,1H3/t14-,15+,16-,17+/m1/s1
InChIKeyICHUMKNYGNVRFQ-TWMKSMIVSA-N
XLogP3.19
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.49
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1R,2R,5S,6R)-2-prop-2-enyl-3,7-dioxabicyclo[4.1.0]heptan-5-yl] nonane-1-sulfonate 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

ethenyl hexadecane-1-sulfonate
CID 175557286
[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hexadecane-1-sulfonate
CID 10389899
[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] dodecane-1-sulfonate
CID 101464980
fluoro octane-1-sulfonate;zirconium
CID 175196316
bis(3-methyl-2,2-dioxooxathiolan-4-yl) butane-1,4-disulfonate
CID 155383838
3-[[(3R,6S)-3-hexoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]propane-1-sulfonic acid
CID 163776542
3-[[(3R,6S)-3-hexoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]propane-1-sulfonate
CID 163776541
potassium;fluoro nonane-1-sulfonate;hydride
CID 175529463
1-prop-2-enylsulfonylhexane
CID 26365912
ethyl dodecane-1-sulfonate
CID 91372072
ethyl decane-1-sulfonate
CID 22672297
phosphanyl tetradecane-1-sulfonate
CID 139601424

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5S,6R)-2-prop-2-enyl-3,7-dioxabicyclo[4.1.0]heptan-5-yl] nonane-1-sulfonate?
The IUPAC name of [(1R,2R,5S,6R)-2-prop-2-enyl-3,7-dioxabicyclo[4.1.0]heptan-5-yl] nonane-1-sulfonate (CID 10936925) is [(1R,2R,5S,6R)-2-prop-2-enyl-3,7-dioxabicyclo[4.1.0]heptan-5-yl] nonane-1-sulfonate.
What is the SMILES notation for [(1R,2R,5S,6R)-2-prop-2-enyl-3,7-dioxabicyclo[4.1.0]heptan-5-yl] nonane-1-sulfonate?
The canonical SMILES for [(1R,2R,5S,6R)-2-prop-2-enyl-3,7-dioxabicyclo[4.1.0]heptan-5-yl] nonane-1-sulfonate is C=CC[C@H]1OC[C@H](OS(=O)(=O)CCCCCCCCC)[C@@H]2O[C@@H]21.
What is the InChIKey of [(1R,2R,5S,6R)-2-prop-2-enyl-3,7-dioxabicyclo[4.1.0]heptan-5-yl] nonane-1-sulfonate?
The InChIKey is ICHUMKNYGNVRFQ-TWMKSMIVSA-N. The full InChI is InChI=1S/C17H30O5S/c1-3-5-6-7-8-9-10-12-23(18,19)22-15-13-20-14(11-4-2)16-17(15)21-16/h4,14-17H,2-3,5-13H2,1H3/t14-,15+,16-,17+/m1/s1.
What are the key properties of [(1R,2R,5S,6R)-2-prop-2-enyl-3,7-dioxabicyclo[4.1.0]heptan-5-yl] nonane-1-sulfonate?
[(1R,2R,5S,6R)-2-prop-2-enyl-3,7-dioxabicyclo[4.1.0]heptan-5-yl] nonane-1-sulfonate has a molecular weight of 346.49 g/mol, XLogP of 3.19, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5S,6R)-2-prop-2-enyl-3,7-dioxabicyclo[4.1.0]heptan-5-yl] nonane-1-sulfonate is sourced from PubChem (CID 10936925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).