4-[2-[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-sulfooxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-oxooxolane-3-sulfonic acid

C20H30O10S2 — CID 85411083

IUPAC4-[2-[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-sulfooxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-oxooxolane-3-sulfonic acid
SMILESC=C1CCC2C(C)(CO)C(OS(=O)(=O)O)CCC2(C)C1CC=C1C(=O)OCC1S(=O)(=O)O
InChIInChI=1S/C20H30O10S2/c1-12-4-7-16-19(2,9-8-17(20(16,3)11-21)30-32(26,27)28)14(12)6-5-13-15(31(23,24)25)10-29-18(13)22/h5,14-17,21H,1,4,6-11H2,2-3H3,(H,23,24,25)(H,26,27,28)
InChIKeyGIOODRZBWUVFLR-UHFFFAOYSA-N
MW494.58 g/mol
LogP1.69
Rot. Bonds6

About 4-[2-[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-sulfooxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-oxooxolane-3-sulfonic acid

4-[2-[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-sulfooxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-oxooxolane-3-sulfonic acid (PubChem CID 85411083) has the molecular formula C20H30O10S2 and a molecular weight of 494.58 g/mol. Its IUPAC name is 4-[2-[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-sulfooxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-oxooxolane-3-sulfonic acid.

Molecular Properties

Compound Name4-[2-[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-sulfooxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-oxooxolane-3-sulfonic acid
PubChem CID85411083
Molecular FormulaC20H30O10S2
Molecular Weight494.58 g/mol
Exact Mass494.13
IUPAC Name4-[2-[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-sulfooxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-oxooxolane-3-sulfonic acid
SMILESC=C1CCC2C(C)(CO)C(OS(=O)(=O)O)CCC2(C)C1CC=C1C(=O)OCC1S(=O)(=O)O
InChIInChI=1S/C20H30O10S2/c1-12-4-7-16-19(2,9-8-17(20(16,3)11-21)30-32(26,27)28)14(12)6-5-13-15(31(23,24)25)10-29-18(13)22/h5,14-17,21H,1,4,6-11H2,2-3H3,(H,23,24,25)(H,26,27,28)
InChIKeyGIOODRZBWUVFLR-UHFFFAOYSA-N
XLogP1.69
TPSA164.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.58
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[2-[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-sulfooxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-oxooxolane-3-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-sulfooxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-oxooxolane-3-sulfonic acid?
The IUPAC name of 4-[2-[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-sulfooxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-oxooxolane-3-sulfonic acid (CID 85411083) is 4-[2-[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-sulfooxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-oxooxolane-3-sulfonic acid.
What is the SMILES notation for 4-[2-[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-sulfooxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-oxooxolane-3-sulfonic acid?
The canonical SMILES for 4-[2-[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-sulfooxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-oxooxolane-3-sulfonic acid is C=C1CCC2C(C)(CO)C(OS(=O)(=O)O)CCC2(C)C1CC=C1C(=O)OCC1S(=O)(=O)O.
What is the InChIKey of 4-[2-[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-sulfooxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-oxooxolane-3-sulfonic acid?
The InChIKey is GIOODRZBWUVFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O10S2/c1-12-4-7-16-19(2,9-8-17(20(16,3)11-21)30-32(26,27)28)14(12)6-5-13-15(31(23,24)25)10-29-18(13)22/h5,14-17,21H,1,4,6-11H2,2-3H3,(H,23,24,25)(H,26,27,28).
What are the key properties of 4-[2-[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-sulfooxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-oxooxolane-3-sulfonic acid?
4-[2-[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-sulfooxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-oxooxolane-3-sulfonic acid has a molecular weight of 494.58 g/mol, XLogP of 1.69, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-sulfooxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-oxooxolane-3-sulfonic acid is sourced from PubChem (CID 85411083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).