(4E)-4-[2-[(1R,4aS,5R,6R,8aS)-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 11134794

IUPAC(4E)-4-[2-[(1R,4aS,5R,6R,8aS)-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=C1CC[C@@H]2[C@](C)(CO)[C@H](OS(=O)(=O)O)CC[C@@]2(C)[C@@H]1C/C=C1\C(=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)/b13-5-/t14-,15?,16+,17-,19+,20+/m1/s1
InChIKeyGIOODRZBWUVFLR-OTVACULJSA-N
MW494.58 g/mol
LogP1.69
Rot. Bonds6

About (4E)-4-[2-[(1R,4aS,5R,6R,8aS)-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

(4E)-4-[2-[(1R,4aS,5R,6R,8aS)-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 11134794) has the molecular formula C20H30O10S2 and a molecular weight of 494.58 g/mol. Its IUPAC name is (4E)-4-[2-[(1R,4aS,5R,6R,8aS)-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 Name(4E)-4-[2-[(1R,4aS,5R,6R,8aS)-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 CID11134794
Molecular FormulaC20H30O10S2
Molecular Weight494.58 g/mol
Exact Mass494.13
IUPAC Name(4E)-4-[2-[(1R,4aS,5R,6R,8aS)-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=C1CC[C@@H]2[C@](C)(CO)[C@H](OS(=O)(=O)O)CC[C@@]2(C)[C@@H]1C/C=C1\C(=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)/b13-5-/t14-,15?,16+,17-,19+,20+/m1/s1
InChIKeyGIOODRZBWUVFLR-OTVACULJSA-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 (4E)-4-[2-[(1R,4aS,5R,6R,8aS)-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

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Related Compounds

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
(4S)-3-[2-[(1R,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one
CID 6708647
(3Z,4S)-3-[2-[(1S,4aR,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one
CID 11870303
(3Z,4R)-3-[2-[(1R,4aR,5R,6S,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one
CID 99719589
(3E,4R)-3-[2-[(4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one
CID 91938222
(3E,4S)-3-[2-[(1S,4aR,5R,6S,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one
CID 6875366
[(4Z)-4-[2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-oxooxolan-3-yl] acetate
CID 71589914
[(4Z)-4-[2-[(1R,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-oxooxolan-3-yl] acetate
CID 10271833
[(4E)-4-[2-[(1S,5R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-oxooxolan-3-yl] propanoate
CID 59876534
[(3S,4E)-4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-oxooxolan-3-yl] benzoate
CID 71625905
[(4Z)-4-[2-[(1R,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-oxooxolan-3-yl] (E)-3-phenylprop-2-enoate
CID 10299490
(3Z)-3-[2-[(1R,4aR,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]oxolan-2-one
CID 162908957

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[2-[(1R,4aS,5R,6R,8aS)-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 (4E)-4-[2-[(1R,4aS,5R,6R,8aS)-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 11134794) is (4E)-4-[2-[(1R,4aS,5R,6R,8aS)-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 (4E)-4-[2-[(1R,4aS,5R,6R,8aS)-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 (4E)-4-[2-[(1R,4aS,5R,6R,8aS)-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=C1CC[C@@H]2[C@](C)(CO)[C@H](OS(=O)(=O)O)CC[C@@]2(C)[C@@H]1C/C=C1\C(=O)OCC1S(=O)(=O)O.
What is the InChIKey of (4E)-4-[2-[(1R,4aS,5R,6R,8aS)-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-OTVACULJSA-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)/b13-5-/t14-,15?,16+,17-,19+,20+/m1/s1.
What are the key properties of (4E)-4-[2-[(1R,4aS,5R,6R,8aS)-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?
(4E)-4-[2-[(1R,4aS,5R,6R,8aS)-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 (4E)-4-[2-[(1R,4aS,5R,6R,8aS)-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 11134794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).