7-[2-(furan-3-yl)-2-hydroxyethyl]-3,11-dihydroxy-13-methylspiro[9-oxatricyclo[5.3.3.01,6]tridecane-2,2'-oxirane]-8-one

C20H26O7 — CID 75216004

IUPAC7-[2-(furan-3-yl)-2-hydroxyethyl]-3,11-dihydroxy-13-methylspiro[9-oxatricyclo[5.3.3.01,6]tridecane-2,2'-oxirane]-8-one
SMILESCC1CC(O)C23COC(=O)C1(CC(O)c1ccoc1)C2CCC(O)C31CO1
InChIInChI=1S/C20H26O7/c1-11-6-16(23)19-9-26-17(24)18(11,7-13(21)12-4-5-25-8-12)14(19)2-3-15(22)20(19)10-27-20/h4-5,8,11,13-16,21-23H,2-3,6-7,9-10H2,1H3
InChIKeyGTVADBJCTIYOMS-UHFFFAOYSA-N
MW378.42 g/mol
LogP1.17
Rot. Bonds3

About 7-[2-(furan-3-yl)-2-hydroxyethyl]-3,11-dihydroxy-13-methylspiro[9-oxatricyclo[5.3.3.01,6]tridecane-2,2'-oxirane]-8-one

7-[2-(furan-3-yl)-2-hydroxyethyl]-3,11-dihydroxy-13-methylspiro[9-oxatricyclo[5.3.3.01,6]tridecane-2,2'-oxirane]-8-one (PubChem CID 75216004) has the molecular formula C20H26O7 and a molecular weight of 378.42 g/mol. Its IUPAC name is 7-[2-(furan-3-yl)-2-hydroxyethyl]-3,11-dihydroxy-13-methylspiro[9-oxatricyclo[5.3.3.01,6]tridecane-2,2'-oxirane]-8-one.

Molecular Properties

Compound Name7-[2-(furan-3-yl)-2-hydroxyethyl]-3,11-dihydroxy-13-methylspiro[9-oxatricyclo[5.3.3.01,6]tridecane-2,2'-oxirane]-8-one
PubChem CID75216004
Molecular FormulaC20H26O7
Molecular Weight378.42 g/mol
Exact Mass378.17
IUPAC Name7-[2-(furan-3-yl)-2-hydroxyethyl]-3,11-dihydroxy-13-methylspiro[9-oxatricyclo[5.3.3.01,6]tridecane-2,2'-oxirane]-8-one
SMILESCC1CC(O)C23COC(=O)C1(CC(O)c1ccoc1)C2CCC(O)C31CO1
InChIInChI=1S/C20H26O7/c1-11-6-16(23)19-9-26-17(24)18(11,7-13(21)12-4-5-25-8-12)14(19)2-3-15(22)20(19)10-27-20/h4-5,8,11,13-16,21-23H,2-3,6-7,9-10H2,1H3
InChIKeyGTVADBJCTIYOMS-UHFFFAOYSA-N
XLogP1.17
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 7-[2-(furan-3-yl)-2-hydroxyethyl]-3,11-dihydroxy-13-methylspiro[9-oxatricyclo[5.3.3.01,6]tridecane-2,2'-oxirane]-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(furan-3-yl)-2-hydroxyethyl]-3,11-dihydroxy-13-methylspiro[9-oxatricyclo[5.3.3.01,6]tridecane-2,2'-oxirane]-8-one?
The IUPAC name of 7-[2-(furan-3-yl)-2-hydroxyethyl]-3,11-dihydroxy-13-methylspiro[9-oxatricyclo[5.3.3.01,6]tridecane-2,2'-oxirane]-8-one (CID 75216004) is 7-[2-(furan-3-yl)-2-hydroxyethyl]-3,11-dihydroxy-13-methylspiro[9-oxatricyclo[5.3.3.01,6]tridecane-2,2'-oxirane]-8-one.
What is the SMILES notation for 7-[2-(furan-3-yl)-2-hydroxyethyl]-3,11-dihydroxy-13-methylspiro[9-oxatricyclo[5.3.3.01,6]tridecane-2,2'-oxirane]-8-one?
The canonical SMILES for 7-[2-(furan-3-yl)-2-hydroxyethyl]-3,11-dihydroxy-13-methylspiro[9-oxatricyclo[5.3.3.01,6]tridecane-2,2'-oxirane]-8-one is CC1CC(O)C23COC(=O)C1(CC(O)c1ccoc1)C2CCC(O)C31CO1.
What is the InChIKey of 7-[2-(furan-3-yl)-2-hydroxyethyl]-3,11-dihydroxy-13-methylspiro[9-oxatricyclo[5.3.3.01,6]tridecane-2,2'-oxirane]-8-one?
The InChIKey is GTVADBJCTIYOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O7/c1-11-6-16(23)19-9-26-17(24)18(11,7-13(21)12-4-5-25-8-12)14(19)2-3-15(22)20(19)10-27-20/h4-5,8,11,13-16,21-23H,2-3,6-7,9-10H2,1H3.
What are the key properties of 7-[2-(furan-3-yl)-2-hydroxyethyl]-3,11-dihydroxy-13-methylspiro[9-oxatricyclo[5.3.3.01,6]tridecane-2,2'-oxirane]-8-one?
7-[2-(furan-3-yl)-2-hydroxyethyl]-3,11-dihydroxy-13-methylspiro[9-oxatricyclo[5.3.3.01,6]tridecane-2,2'-oxirane]-8-one has a molecular weight of 378.42 g/mol, XLogP of 1.17, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(furan-3-yl)-2-hydroxyethyl]-3,11-dihydroxy-13-methylspiro[9-oxatricyclo[5.3.3.01,6]tridecane-2,2'-oxirane]-8-one is sourced from PubChem (CID 75216004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).