2-(hydroxymethyl)-6-[2-[2,3,8-trihydroxy-8-(hydroxymethyl)-3-methyl-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl]propan-2-yloxy]oxane-3,4,5-triol

C21H38O10 — CID 14507477

IUPAC2-(hydroxymethyl)-6-[2-[2,3,8-trihydroxy-8-(hydroxymethyl)-3-methyl-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl]propan-2-yloxy]oxane-3,4,5-triol
SMILESCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC(O)(CO)C2CC(O)C(C)(O)C2C1
InChIInChI=1S/C21H38O10/c1-19(2,31-18-17(27)16(26)15(25)13(8-22)30-18)10-4-5-21(29,9-23)12-7-14(24)20(3,28)11(12)6-10/h10-18,22-29H,4-9H2,1-3H3
InChIKeyZQIOVWYOYSNXID-UHFFFAOYSA-N
MW450.53 g/mol
LogP-2.15
Rot. Bonds5

About 2-(hydroxymethyl)-6-[2-[2,3,8-trihydroxy-8-(hydroxymethyl)-3-methyl-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl]propan-2-yloxy]oxane-3,4,5-triol

2-(hydroxymethyl)-6-[2-[2,3,8-trihydroxy-8-(hydroxymethyl)-3-methyl-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl]propan-2-yloxy]oxane-3,4,5-triol (PubChem CID 14507477) has the molecular formula C21H38O10 and a molecular weight of 450.53 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-[2-[2,3,8-trihydroxy-8-(hydroxymethyl)-3-methyl-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl]propan-2-yloxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name2-(hydroxymethyl)-6-[2-[2,3,8-trihydroxy-8-(hydroxymethyl)-3-methyl-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl]propan-2-yloxy]oxane-3,4,5-triol
PubChem CID14507477
Molecular FormulaC21H38O10
Molecular Weight450.53 g/mol
Exact Mass450.25
IUPAC Name2-(hydroxymethyl)-6-[2-[2,3,8-trihydroxy-8-(hydroxymethyl)-3-methyl-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl]propan-2-yloxy]oxane-3,4,5-triol
SMILESCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC(O)(CO)C2CC(O)C(C)(O)C2C1
InChIInChI=1S/C21H38O10/c1-19(2,31-18-17(27)16(26)15(25)13(8-22)30-18)10-4-5-21(29,9-23)12-7-14(24)20(3,28)11(12)6-10/h10-18,22-29H,4-9H2,1-3H3
InChIKeyZQIOVWYOYSNXID-UHFFFAOYSA-N
XLogP-2.15
TPSA180.30 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.53
LogP ≤ 5-2.15
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-[2-[2,3,8-trihydroxy-8-(hydroxymethyl)-3-methyl-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl]propan-2-yloxy]oxane-3,4,5-triol?
The IUPAC name of 2-(hydroxymethyl)-6-[2-[2,3,8-trihydroxy-8-(hydroxymethyl)-3-methyl-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl]propan-2-yloxy]oxane-3,4,5-triol (CID 14507477) is 2-(hydroxymethyl)-6-[2-[2,3,8-trihydroxy-8-(hydroxymethyl)-3-methyl-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl]propan-2-yloxy]oxane-3,4,5-triol.
What is the SMILES notation for 2-(hydroxymethyl)-6-[2-[2,3,8-trihydroxy-8-(hydroxymethyl)-3-methyl-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl]propan-2-yloxy]oxane-3,4,5-triol?
The canonical SMILES for 2-(hydroxymethyl)-6-[2-[2,3,8-trihydroxy-8-(hydroxymethyl)-3-methyl-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl]propan-2-yloxy]oxane-3,4,5-triol is CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC(O)(CO)C2CC(O)C(C)(O)C2C1.
What is the InChIKey of 2-(hydroxymethyl)-6-[2-[2,3,8-trihydroxy-8-(hydroxymethyl)-3-methyl-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl]propan-2-yloxy]oxane-3,4,5-triol?
The InChIKey is ZQIOVWYOYSNXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O10/c1-19(2,31-18-17(27)16(26)15(25)13(8-22)30-18)10-4-5-21(29,9-23)12-7-14(24)20(3,28)11(12)6-10/h10-18,22-29H,4-9H2,1-3H3.
What are the key properties of 2-(hydroxymethyl)-6-[2-[2,3,8-trihydroxy-8-(hydroxymethyl)-3-methyl-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl]propan-2-yloxy]oxane-3,4,5-triol?
2-(hydroxymethyl)-6-[2-[2,3,8-trihydroxy-8-(hydroxymethyl)-3-methyl-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl]propan-2-yloxy]oxane-3,4,5-triol has a molecular weight of 450.53 g/mol, XLogP of -2.15, 5 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-6-[2-[2,3,8-trihydroxy-8-(hydroxymethyl)-3-methyl-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl]propan-2-yloxy]oxane-3,4,5-triol is sourced from PubChem (CID 14507477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).