9-(hydroxymethyl)-3,5a-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-2-one

C21H34O9 — CID 15628129

IUPAC9-(hydroxymethyl)-3,5a-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-2-one
SMILESCC1C(=O)OC2C1CCC1(C)C(OC3OC(CO)C(O)C(O)C3O)CCC(CO)C21
InChIInChI=1S/C21H34O9/c1-9-11-5-6-21(2)13(4-3-10(7-22)14(21)18(11)30-19(9)27)29-20-17(26)16(25)15(24)12(8-23)28-20/h9-18,20,22-26H,3-8H2,1-2H3
InChIKeyFALKIRIZGCTQBY-UHFFFAOYSA-N
MW430.49 g/mol
LogP-0.83
Rot. Bonds4

About 9-(hydroxymethyl)-3,5a-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-2-one

9-(hydroxymethyl)-3,5a-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-2-one (PubChem CID 15628129) has the molecular formula C21H34O9 and a molecular weight of 430.49 g/mol. Its IUPAC name is 9-(hydroxymethyl)-3,5a-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-2-one.

Molecular Properties

Compound Name9-(hydroxymethyl)-3,5a-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-2-one
PubChem CID15628129
Molecular FormulaC21H34O9
Molecular Weight430.49 g/mol
Exact Mass430.22
IUPAC Name9-(hydroxymethyl)-3,5a-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-2-one
SMILESCC1C(=O)OC2C1CCC1(C)C(OC3OC(CO)C(O)C(O)C3O)CCC(CO)C21
InChIInChI=1S/C21H34O9/c1-9-11-5-6-21(2)13(4-3-10(7-22)14(21)18(11)30-19(9)27)29-20-17(26)16(25)15(24)12(8-23)28-20/h9-18,20,22-26H,3-8H2,1-2H3
InChIKeyFALKIRIZGCTQBY-UHFFFAOYSA-N
XLogP-0.83
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 5-0.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 9-(hydroxymethyl)-3,5a-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(hydroxymethyl)-3,5a-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-2-one?
The IUPAC name of 9-(hydroxymethyl)-3,5a-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-2-one (CID 15628129) is 9-(hydroxymethyl)-3,5a-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-2-one.
What is the SMILES notation for 9-(hydroxymethyl)-3,5a-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-2-one?
The canonical SMILES for 9-(hydroxymethyl)-3,5a-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-2-one is CC1C(=O)OC2C1CCC1(C)C(OC3OC(CO)C(O)C(O)C3O)CCC(CO)C21.
What is the InChIKey of 9-(hydroxymethyl)-3,5a-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-2-one?
The InChIKey is FALKIRIZGCTQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O9/c1-9-11-5-6-21(2)13(4-3-10(7-22)14(21)18(11)30-19(9)27)29-20-17(26)16(25)15(24)12(8-23)28-20/h9-18,20,22-26H,3-8H2,1-2H3.
What are the key properties of 9-(hydroxymethyl)-3,5a-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-2-one?
9-(hydroxymethyl)-3,5a-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-2-one has a molecular weight of 430.49 g/mol, XLogP of -0.83, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(hydroxymethyl)-3,5a-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-2-one is sourced from PubChem (CID 15628129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).