(1S,7aS,11aS)-1,5-dihydroxy-4-(hydroxymethyl)-8,8,11a-trimethyl-1,7,7a,9,10,11-hexahydronaphtho[1,2-e][2]benzofuran-3,6-dione

C20H24O6 — CID 10713534

IUPAC(1S,7aS,11aS)-1,5-dihydroxy-4-(hydroxymethyl)-8,8,11a-trimethyl-1,7,7a,9,10,11-hexahydronaphtho[1,2-e][2]benzofuran-3,6-dione
SMILESCC1(C)CCC[C@]2(C)c3c(c(O)c(CO)c4c3[C@@H](O)OC4=O)C(=O)C[C@@H]12
InChIInChI=1S/C20H24O6/c1-19(2)5-4-6-20(3)11(19)7-10(22)13-15(20)14-12(9(8-21)16(13)23)17(24)26-18(14)25/h11,18,21,23,25H,4-8H2,1-3H3/t11-,18-,20-/m0/s1
InChIKeyRCYGSCAXXOLSIX-SLIIYKDFSA-N
MW360.41 g/mol
LogP2.72
Rot. Bonds1

About (1S,7aS,11aS)-1,5-dihydroxy-4-(hydroxymethyl)-8,8,11a-trimethyl-1,7,7a,9,10,11-hexahydronaphtho[1,2-e][2]benzofuran-3,6-dione

(1S,7aS,11aS)-1,5-dihydroxy-4-(hydroxymethyl)-8,8,11a-trimethyl-1,7,7a,9,10,11-hexahydronaphtho[1,2-e][2]benzofuran-3,6-dione (PubChem CID 10713534) has the molecular formula C20H24O6 and a molecular weight of 360.41 g/mol. Its IUPAC name is (1S,7aS,11aS)-1,5-dihydroxy-4-(hydroxymethyl)-8,8,11a-trimethyl-1,7,7a,9,10,11-hexahydronaphtho[1,2-e][2]benzofuran-3,6-dione.

Molecular Properties

Compound Name(1S,7aS,11aS)-1,5-dihydroxy-4-(hydroxymethyl)-8,8,11a-trimethyl-1,7,7a,9,10,11-hexahydronaphtho[1,2-e][2]benzofuran-3,6-dione
PubChem CID10713534
Molecular FormulaC20H24O6
Molecular Weight360.41 g/mol
Exact Mass360.16
IUPAC Name(1S,7aS,11aS)-1,5-dihydroxy-4-(hydroxymethyl)-8,8,11a-trimethyl-1,7,7a,9,10,11-hexahydronaphtho[1,2-e][2]benzofuran-3,6-dione
SMILESCC1(C)CCC[C@]2(C)c3c(c(O)c(CO)c4c3[C@@H](O)OC4=O)C(=O)C[C@@H]12
InChIInChI=1S/C20H24O6/c1-19(2)5-4-6-20(3)11(19)7-10(22)13-15(20)14-12(9(8-21)16(13)23)17(24)26-18(14)25/h11,18,21,23,25H,4-8H2,1-3H3/t11-,18-,20-/m0/s1
InChIKeyRCYGSCAXXOLSIX-SLIIYKDFSA-N
XLogP2.72
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1S,7aS,11aS)-1,5-dihydroxy-4-(hydroxymethyl)-8,8,11a-trimethyl-1,7,7a,9,10,11-hexahydronaphtho[1,2-e][2]benzofuran-3,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,7aS,11aS)-1,5-dihydroxy-4-(hydroxymethyl)-8,8,11a-trimethyl-1,7,7a,9,10,11-hexahydronaphtho[1,2-e][2]benzofuran-3,6-dione?
The IUPAC name of (1S,7aS,11aS)-1,5-dihydroxy-4-(hydroxymethyl)-8,8,11a-trimethyl-1,7,7a,9,10,11-hexahydronaphtho[1,2-e][2]benzofuran-3,6-dione (CID 10713534) is (1S,7aS,11aS)-1,5-dihydroxy-4-(hydroxymethyl)-8,8,11a-trimethyl-1,7,7a,9,10,11-hexahydronaphtho[1,2-e][2]benzofuran-3,6-dione.
What is the SMILES notation for (1S,7aS,11aS)-1,5-dihydroxy-4-(hydroxymethyl)-8,8,11a-trimethyl-1,7,7a,9,10,11-hexahydronaphtho[1,2-e][2]benzofuran-3,6-dione?
The canonical SMILES for (1S,7aS,11aS)-1,5-dihydroxy-4-(hydroxymethyl)-8,8,11a-trimethyl-1,7,7a,9,10,11-hexahydronaphtho[1,2-e][2]benzofuran-3,6-dione is CC1(C)CCC[C@]2(C)c3c(c(O)c(CO)c4c3[C@@H](O)OC4=O)C(=O)C[C@@H]12.
What is the InChIKey of (1S,7aS,11aS)-1,5-dihydroxy-4-(hydroxymethyl)-8,8,11a-trimethyl-1,7,7a,9,10,11-hexahydronaphtho[1,2-e][2]benzofuran-3,6-dione?
The InChIKey is RCYGSCAXXOLSIX-SLIIYKDFSA-N. The full InChI is InChI=1S/C20H24O6/c1-19(2)5-4-6-20(3)11(19)7-10(22)13-15(20)14-12(9(8-21)16(13)23)17(24)26-18(14)25/h11,18,21,23,25H,4-8H2,1-3H3/t11-,18-,20-/m0/s1.
What are the key properties of (1S,7aS,11aS)-1,5-dihydroxy-4-(hydroxymethyl)-8,8,11a-trimethyl-1,7,7a,9,10,11-hexahydronaphtho[1,2-e][2]benzofuran-3,6-dione?
(1S,7aS,11aS)-1,5-dihydroxy-4-(hydroxymethyl)-8,8,11a-trimethyl-1,7,7a,9,10,11-hexahydronaphtho[1,2-e][2]benzofuran-3,6-dione has a molecular weight of 360.41 g/mol, XLogP of 2.72, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7aS,11aS)-1,5-dihydroxy-4-(hydroxymethyl)-8,8,11a-trimethyl-1,7,7a,9,10,11-hexahydronaphtho[1,2-e][2]benzofuran-3,6-dione is sourced from PubChem (CID 10713534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).