(1R)-2-[(1S,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethanesulfonic acid

C20H30O7S — CID 162817985

IUPAC(1R)-2-[(1S,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethanesulfonic acid
SMILESC=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@H]1C[C@H](C1=CCOC1=O)S(=O)(=O)O
InChIInChI=1S/C20H30O7S/c1-12-4-5-16-19(2,8-6-17(22)20(16,3)11-21)14(12)10-15(28(24,25)26)13-7-9-27-18(13)23/h7,14-17,21-22H,1,4-6,8-11H2,2-3H3,(H,24,25,26)/t14-,15+,16-,17+,19-,20-/m0/s1
InChIKeyLCOXPNVKZBRGJS-VOSWSFSHSA-N
MW414.52 g/mol
LogP1.86
Rot. Bonds5

About (1R)-2-[(1S,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethanesulfonic acid

(1R)-2-[(1S,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethanesulfonic acid (PubChem CID 162817985) has the molecular formula C20H30O7S and a molecular weight of 414.52 g/mol. Its IUPAC name is (1R)-2-[(1S,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethanesulfonic acid.

Molecular Properties

Compound Name(1R)-2-[(1S,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethanesulfonic acid
PubChem CID162817985
Molecular FormulaC20H30O7S
Molecular Weight414.52 g/mol
Exact Mass414.17
IUPAC Name(1R)-2-[(1S,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethanesulfonic acid
SMILESC=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@H]1C[C@H](C1=CCOC1=O)S(=O)(=O)O
InChIInChI=1S/C20H30O7S/c1-12-4-5-16-19(2,8-6-17(22)20(16,3)11-21)14(12)10-15(28(24,25)26)13-7-9-27-18(13)23/h7,14-17,21-22H,1,4-6,8-11H2,2-3H3,(H,24,25,26)/t14-,15+,16-,17+,19-,20-/m0/s1
InChIKeyLCOXPNVKZBRGJS-VOSWSFSHSA-N
XLogP1.86
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R)-2-[(1S,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethanesulfonic acid with MolForge

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Related Compounds

(1R)-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]-1-(5-oxo-2H-furan-4-yl)ethanesulfonic acid
CID 101261606
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]-1-anilinoethyl]-2H-furan-5-one
CID 59070366
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]-1-(2-methoxyethylamino)ethyl]-2H-furan-5-one
CID 59741111
methyl 2-[[2-[(1S,5R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethyl]amino]propanoate
CID 59070391
[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]-1-(5-oxo-2H-furan-4-yl)ethyl] 4-methylbenzoate
CID 73345217
4-[2-[(5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-[(2-chlorophenyl)methylamino]ethyl]-2H-furan-5-one
CID 59741081
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]-1-(2H-tetrazol-5-ylamino)ethyl]-2H-furan-5-one
CID 59070364
4-[1-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one
CID 118122345
4-[(E)-2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2-[2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethyl]-2H-furan-5-one
CID 12000062
4-[1-(3,4-dimethoxyanilino)-2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one
CID 20592887
(3R,4S)-3-[(1S)-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]-1-hydroxyethyl]-4-hydroxyoxolan-2-one
CID 162850871
4-[(E)-2-[(1R,5R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one
CID 24957529

Frequently Asked Questions

What is the IUPAC name of (1R)-2-[(1S,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethanesulfonic acid?
The IUPAC name of (1R)-2-[(1S,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethanesulfonic acid (CID 162817985) is (1R)-2-[(1S,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethanesulfonic acid.
What is the SMILES notation for (1R)-2-[(1S,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethanesulfonic acid?
The canonical SMILES for (1R)-2-[(1S,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethanesulfonic acid is C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@H]1C[C@H](C1=CCOC1=O)S(=O)(=O)O.
What is the InChIKey of (1R)-2-[(1S,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethanesulfonic acid?
The InChIKey is LCOXPNVKZBRGJS-VOSWSFSHSA-N. The full InChI is InChI=1S/C20H30O7S/c1-12-4-5-16-19(2,8-6-17(22)20(16,3)11-21)14(12)10-15(28(24,25)26)13-7-9-27-18(13)23/h7,14-17,21-22H,1,4-6,8-11H2,2-3H3,(H,24,25,26)/t14-,15+,16-,17+,19-,20-/m0/s1.
What are the key properties of (1R)-2-[(1S,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethanesulfonic acid?
(1R)-2-[(1S,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethanesulfonic acid has a molecular weight of 414.52 g/mol, XLogP of 1.86, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[(1S,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethanesulfonic acid is sourced from PubChem (CID 162817985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).