(2R,3S,4S,5S,6R)-2-[[7-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-enyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C26H44O8 — CID 56776254

IUPAC(2R,3S,4S,5S,6R)-2-[[7-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-enyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC=C1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)CC2C(C)(C)C(O)CCC2(C)C1CC/C(C)=C\CO
InChIInChI=1S/C26H44O8/c1-14(9-11-27)6-7-16-15(2)17(12-19-25(3,4)20(29)8-10-26(16,19)5)33-24-23(32)22(31)21(30)18(13-28)34-24/h9,16-24,27-32H,2,6-8,10-13H2,1,3-5H3/b14-9-/t16?,17?,18-,19?,20?,21-,22+,23+,24-,26?/m1/s1
InChIKeyJECOCDKQCZSANH-RFKAOMIISA-N
MW484.63 g/mol
LogP1.27
Rot. Bonds7

About (2R,3S,4S,5S,6R)-2-[[7-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-enyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3S,4S,5S,6R)-2-[[7-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-enyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 56776254) has the molecular formula C26H44O8 and a molecular weight of 484.63 g/mol. Its IUPAC name is (2R,3S,4S,5S,6R)-2-[[7-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-enyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5S,6R)-2-[[7-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-enyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID56776254
Molecular FormulaC26H44O8
Molecular Weight484.63 g/mol
Exact Mass484.30
IUPAC Name(2R,3S,4S,5S,6R)-2-[[7-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-enyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC=C1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)CC2C(C)(C)C(O)CCC2(C)C1CC/C(C)=C\CO
InChIInChI=1S/C26H44O8/c1-14(9-11-27)6-7-16-15(2)17(12-19-25(3,4)20(29)8-10-26(16,19)5)33-24-23(32)22(31)21(30)18(13-28)34-24/h9,16-24,27-32H,2,6-8,10-13H2,1,3-5H3/b14-9-/t16?,17?,18-,19?,20?,21-,22+,23+,24-,26?/m1/s1
InChIKeyJECOCDKQCZSANH-RFKAOMIISA-N
XLogP1.27
TPSA139.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.63
LogP ≤ 51.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6R)-2-[[7-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-enyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5S,6R)-2-[[7-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-enyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 56776254) is (2R,3S,4S,5S,6R)-2-[[7-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-enyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5S,6R)-2-[[7-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-enyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5S,6R)-2-[[7-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-enyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is C=C1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)CC2C(C)(C)C(O)CCC2(C)C1CC/C(C)=C\CO.
What is the InChIKey of (2R,3S,4S,5S,6R)-2-[[7-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-enyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is JECOCDKQCZSANH-RFKAOMIISA-N. The full InChI is InChI=1S/C26H44O8/c1-14(9-11-27)6-7-16-15(2)17(12-19-25(3,4)20(29)8-10-26(16,19)5)33-24-23(32)22(31)21(30)18(13-28)34-24/h9,16-24,27-32H,2,6-8,10-13H2,1,3-5H3/b14-9-/t16?,17?,18-,19?,20?,21-,22+,23+,24-,26?/m1/s1.
What are the key properties of (2R,3S,4S,5S,6R)-2-[[7-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-enyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3S,4S,5S,6R)-2-[[7-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-enyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 484.63 g/mol, XLogP of 1.27, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S,6R)-2-[[7-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-enyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 56776254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).