4-[2-[6-hydroxy-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-oxoethyl]-2H-furan-5-one

C26H38O10 — CID 75528928

IUPAC4-[2-[6-hydroxy-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-oxoethyl]-2H-furan-5-one
SMILESC=C1CCC2C(C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)CCC2(C)C1C(=O)CC1=CCOC1=O
InChIInChI=1S/C26H38O10/c1-13-4-5-17-25(2,19(13)15(28)10-14-7-9-34-23(14)33)8-6-18(29)26(17,3)12-35-24-22(32)21(31)20(30)16(11-27)36-24/h7,16-22,24,27,29-32H,1,4-6,8-12H2,2-3H3/t16-,17?,18?,19?,20-,21+,22-,24-,25?,26?/m1/s1
InChIKeyVEAPYXJUYPETEO-GGOVYHONSA-N
MW510.58 g/mol
LogP-0.00
Rot. Bonds7

About 4-[2-[6-hydroxy-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-oxoethyl]-2H-furan-5-one

4-[2-[6-hydroxy-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-oxoethyl]-2H-furan-5-one (PubChem CID 75528928) has the molecular formula C26H38O10 and a molecular weight of 510.58 g/mol. Its IUPAC name is 4-[2-[6-hydroxy-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-oxoethyl]-2H-furan-5-one.

Molecular Properties

Compound Name4-[2-[6-hydroxy-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-oxoethyl]-2H-furan-5-one
PubChem CID75528928
Molecular FormulaC26H38O10
Molecular Weight510.58 g/mol
Exact Mass510.25
IUPAC Name4-[2-[6-hydroxy-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-oxoethyl]-2H-furan-5-one
SMILESC=C1CCC2C(C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)CCC2(C)C1C(=O)CC1=CCOC1=O
InChIInChI=1S/C26H38O10/c1-13-4-5-17-25(2,19(13)15(28)10-14-7-9-34-23(14)33)8-6-18(29)26(17,3)12-35-24-22(32)21(31)20(30)16(11-27)36-24/h7,16-22,24,27,29-32H,1,4-6,8-12H2,2-3H3/t16-,17?,18?,19?,20-,21+,22-,24-,25?,26?/m1/s1
InChIKeyVEAPYXJUYPETEO-GGOVYHONSA-N
XLogP-0.00
TPSA162.98 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.58
LogP ≤ 5-0.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[2-[6-hydroxy-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-oxoethyl]-2H-furan-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-hydroxy-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-oxoethyl]-2H-furan-5-one?
The IUPAC name of 4-[2-[6-hydroxy-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-oxoethyl]-2H-furan-5-one (CID 75528928) is 4-[2-[6-hydroxy-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-oxoethyl]-2H-furan-5-one.
What is the SMILES notation for 4-[2-[6-hydroxy-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-oxoethyl]-2H-furan-5-one?
The canonical SMILES for 4-[2-[6-hydroxy-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-oxoethyl]-2H-furan-5-one is C=C1CCC2C(C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)CCC2(C)C1C(=O)CC1=CCOC1=O.
What is the InChIKey of 4-[2-[6-hydroxy-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-oxoethyl]-2H-furan-5-one?
The InChIKey is VEAPYXJUYPETEO-GGOVYHONSA-N. The full InChI is InChI=1S/C26H38O10/c1-13-4-5-17-25(2,19(13)15(28)10-14-7-9-34-23(14)33)8-6-18(29)26(17,3)12-35-24-22(32)21(31)20(30)16(11-27)36-24/h7,16-22,24,27,29-32H,1,4-6,8-12H2,2-3H3/t16-,17?,18?,19?,20-,21+,22-,24-,25?,26?/m1/s1.
What are the key properties of 4-[2-[6-hydroxy-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-oxoethyl]-2H-furan-5-one?
4-[2-[6-hydroxy-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-oxoethyl]-2H-furan-5-one has a molecular weight of 510.58 g/mol, XLogP of -0.00, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-hydroxy-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-oxoethyl]-2H-furan-5-one is sourced from PubChem (CID 75528928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).