4-[2-[(1R,4aS,6R,8aS)-5,5,8a-trimethyl-2-methylidene-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one

C26H40O8 — CID 11576609

IUPAC4-[2-[(1R,4aS,6R,8aS)-5,5,8a-trimethyl-2-methylidene-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one
SMILESC=C1CC[C@@H]2C(C)(C)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@@]2(C)[C@@H]1CCC1=CCOC1=O
InChIInChI=1S/C26H40O8/c1-14-5-8-18-25(2,3)19(34-24-22(30)21(29)20(28)17(13-27)33-24)9-11-26(18,4)16(14)7-6-15-10-12-32-23(15)31/h10,16-22,24,27-30H,1,5-9,11-13H2,2-4H3/t16-,17-,18-,19-,20-,21+,22-,24+,26+/m1/s1
InChIKeyPSPNWQVUNLLFDJ-UGDXCDMNSA-N
MW480.60 g/mol
LogP1.84
Rot. Bonds6

About 4-[2-[(1R,4aS,6R,8aS)-5,5,8a-trimethyl-2-methylidene-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one

4-[2-[(1R,4aS,6R,8aS)-5,5,8a-trimethyl-2-methylidene-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one (PubChem CID 11576609) has the molecular formula C26H40O8 and a molecular weight of 480.60 g/mol. Its IUPAC name is 4-[2-[(1R,4aS,6R,8aS)-5,5,8a-trimethyl-2-methylidene-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one.

Molecular Properties

Compound Name4-[2-[(1R,4aS,6R,8aS)-5,5,8a-trimethyl-2-methylidene-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one
PubChem CID11576609
Molecular FormulaC26H40O8
Molecular Weight480.60 g/mol
Exact Mass480.27
IUPAC Name4-[2-[(1R,4aS,6R,8aS)-5,5,8a-trimethyl-2-methylidene-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one
SMILESC=C1CC[C@@H]2C(C)(C)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@@]2(C)[C@@H]1CCC1=CCOC1=O
InChIInChI=1S/C26H40O8/c1-14-5-8-18-25(2,3)19(34-24-22(30)21(29)20(28)17(13-27)33-24)9-11-26(18,4)16(14)7-6-15-10-12-32-23(15)31/h10,16-22,24,27-30H,1,5-9,11-13H2,2-4H3/t16-,17-,18-,19-,20-,21+,22-,24+,26+/m1/s1
InChIKeyPSPNWQVUNLLFDJ-UGDXCDMNSA-N
XLogP1.84
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.60
LogP ≤ 51.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[2-[(1R,4aS,6R,8aS)-5,5,8a-trimethyl-2-methylidene-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1R,4aS,6R,8aS)-5,5,8a-trimethyl-2-methylidene-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one?
The IUPAC name of 4-[2-[(1R,4aS,6R,8aS)-5,5,8a-trimethyl-2-methylidene-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one (CID 11576609) is 4-[2-[(1R,4aS,6R,8aS)-5,5,8a-trimethyl-2-methylidene-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one.
What is the SMILES notation for 4-[2-[(1R,4aS,6R,8aS)-5,5,8a-trimethyl-2-methylidene-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one?
The canonical SMILES for 4-[2-[(1R,4aS,6R,8aS)-5,5,8a-trimethyl-2-methylidene-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one is C=C1CC[C@@H]2C(C)(C)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@@]2(C)[C@@H]1CCC1=CCOC1=O.
What is the InChIKey of 4-[2-[(1R,4aS,6R,8aS)-5,5,8a-trimethyl-2-methylidene-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one?
The InChIKey is PSPNWQVUNLLFDJ-UGDXCDMNSA-N. The full InChI is InChI=1S/C26H40O8/c1-14-5-8-18-25(2,3)19(34-24-22(30)21(29)20(28)17(13-27)33-24)9-11-26(18,4)16(14)7-6-15-10-12-32-23(15)31/h10,16-22,24,27-30H,1,5-9,11-13H2,2-4H3/t16-,17-,18-,19-,20-,21+,22-,24+,26+/m1/s1.
What are the key properties of 4-[2-[(1R,4aS,6R,8aS)-5,5,8a-trimethyl-2-methylidene-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one?
4-[2-[(1R,4aS,6R,8aS)-5,5,8a-trimethyl-2-methylidene-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one has a molecular weight of 480.60 g/mol, XLogP of 1.84, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1R,4aS,6R,8aS)-5,5,8a-trimethyl-2-methylidene-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one is sourced from PubChem (CID 11576609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).