(1S,6S,7R,9S,11R,13S,19R,20R)-7-(hydroxymethyl)-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-3,14,16-triene-6,20-diol

C17H22O7 — CID 24778478

IUPAC(1S,6S,7R,9S,11R,13S,19R,20R)-7-(hydroxymethyl)-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-3,14,16-triene-6,20-diol
SMILESOC[C@H]1O[C@H]2C[C@H]3O[C@H]4C=CC=CO[C@@H]4[C@@H](O)[C@@H]3OC2=CC[C@@H]1O
InChIInChI=1S/C17H22O7/c18-8-14-9(19)4-5-10-12(23-14)7-13-17(24-10)15(20)16-11(22-13)3-1-2-6-21-16/h1-3,5-6,9,11-20H,4,7-8H2/t9-,11-,12-,13+,14+,15+,16-,17+/m0/s1
InChIKeyHOQSWAJLNHQVPN-YCHAMIPRSA-N
MW338.36 g/mol
LogP-0.23
Rot. Bonds1

About (1S,6S,7R,9S,11R,13S,19R,20R)-7-(hydroxymethyl)-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-3,14,16-triene-6,20-diol

(1S,6S,7R,9S,11R,13S,19R,20R)-7-(hydroxymethyl)-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-3,14,16-triene-6,20-diol (PubChem CID 24778478) has the molecular formula C17H22O7 and a molecular weight of 338.36 g/mol. Its IUPAC name is (1S,6S,7R,9S,11R,13S,19R,20R)-7-(hydroxymethyl)-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-3,14,16-triene-6,20-diol.

Molecular Properties

Compound Name(1S,6S,7R,9S,11R,13S,19R,20R)-7-(hydroxymethyl)-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-3,14,16-triene-6,20-diol
PubChem CID24778478
Molecular FormulaC17H22O7
Molecular Weight338.36 g/mol
Exact Mass338.14
IUPAC Name(1S,6S,7R,9S,11R,13S,19R,20R)-7-(hydroxymethyl)-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-3,14,16-triene-6,20-diol
SMILESOC[C@H]1O[C@H]2C[C@H]3O[C@H]4C=CC=CO[C@@H]4[C@@H](O)[C@@H]3OC2=CC[C@@H]1O
InChIInChI=1S/C17H22O7/c18-8-14-9(19)4-5-10-12(23-14)7-13-17(24-10)15(20)16-11(22-13)3-1-2-6-21-16/h1-3,5-6,9,11-20H,4,7-8H2/t9-,11-,12-,13+,14+,15+,16-,17+/m0/s1
InChIKeyHOQSWAJLNHQVPN-YCHAMIPRSA-N
XLogP-0.23
TPSA97.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1S,6S,7R,9S,11R,13S,19R,20R)-7-(hydroxymethyl)-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-3,14,16-triene-6,20-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,6S,7R,9S,11R,13S,19R,20R)-7-(hydroxymethyl)-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-3,14,16-triene-6,20-diol?
The IUPAC name of (1S,6S,7R,9S,11R,13S,19R,20R)-7-(hydroxymethyl)-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-3,14,16-triene-6,20-diol (CID 24778478) is (1S,6S,7R,9S,11R,13S,19R,20R)-7-(hydroxymethyl)-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-3,14,16-triene-6,20-diol.
What is the SMILES notation for (1S,6S,7R,9S,11R,13S,19R,20R)-7-(hydroxymethyl)-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-3,14,16-triene-6,20-diol?
The canonical SMILES for (1S,6S,7R,9S,11R,13S,19R,20R)-7-(hydroxymethyl)-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-3,14,16-triene-6,20-diol is OC[C@H]1O[C@H]2C[C@H]3O[C@H]4C=CC=CO[C@@H]4[C@@H](O)[C@@H]3OC2=CC[C@@H]1O.
What is the InChIKey of (1S,6S,7R,9S,11R,13S,19R,20R)-7-(hydroxymethyl)-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-3,14,16-triene-6,20-diol?
The InChIKey is HOQSWAJLNHQVPN-YCHAMIPRSA-N. The full InChI is InChI=1S/C17H22O7/c18-8-14-9(19)4-5-10-12(23-14)7-13-17(24-10)15(20)16-11(22-13)3-1-2-6-21-16/h1-3,5-6,9,11-20H,4,7-8H2/t9-,11-,12-,13+,14+,15+,16-,17+/m0/s1.
What are the key properties of (1S,6S,7R,9S,11R,13S,19R,20R)-7-(hydroxymethyl)-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-3,14,16-triene-6,20-diol?
(1S,6S,7R,9S,11R,13S,19R,20R)-7-(hydroxymethyl)-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-3,14,16-triene-6,20-diol has a molecular weight of 338.36 g/mol, XLogP of -0.23, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,7R,9S,11R,13S,19R,20R)-7-(hydroxymethyl)-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-3,14,16-triene-6,20-diol is sourced from PubChem (CID 24778478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).