4'-(furan-3-ylmethyl)-3a-hydroxy-5,7a,7b-trimethylspiro[2,3,5,6-tetrahydro-1aH-naphtho[1,2-b]oxirene-4,3'-oxetane]-2',7-dione

C20H24O6 — CID 162890220

IUPAC4'-(furan-3-ylmethyl)-3a-hydroxy-5,7a,7b-trimethylspiro[2,3,5,6-tetrahydro-1aH-naphtho[1,2-b]oxirene-4,3'-oxetane]-2',7-dione
SMILESCC1CC(=O)C2(C)C3(C)OC3CCC2(O)C12C(=O)OC2Cc1ccoc1
InChIInChI=1S/C20H24O6/c1-11-8-13(21)17(2)18(3)14(26-18)4-6-19(17,23)20(11)15(25-16(20)22)9-12-5-7-24-10-12/h5,7,10-11,14-15,23H,4,6,8-9H2,1-3H3
InChIKeyJIOWDKSKWPTSCY-UHFFFAOYSA-N
MW360.41 g/mol
LogP2.03
Rot. Bonds2

About 4'-(furan-3-ylmethyl)-3a-hydroxy-5,7a,7b-trimethylspiro[2,3,5,6-tetrahydro-1aH-naphtho[1,2-b]oxirene-4,3'-oxetane]-2',7-dione

4'-(furan-3-ylmethyl)-3a-hydroxy-5,7a,7b-trimethylspiro[2,3,5,6-tetrahydro-1aH-naphtho[1,2-b]oxirene-4,3'-oxetane]-2',7-dione (PubChem CID 162890220) has the molecular formula C20H24O6 and a molecular weight of 360.41 g/mol. Its IUPAC name is 4'-(furan-3-ylmethyl)-3a-hydroxy-5,7a,7b-trimethylspiro[2,3,5,6-tetrahydro-1aH-naphtho[1,2-b]oxirene-4,3'-oxetane]-2',7-dione.

Molecular Properties

Compound Name4'-(furan-3-ylmethyl)-3a-hydroxy-5,7a,7b-trimethylspiro[2,3,5,6-tetrahydro-1aH-naphtho[1,2-b]oxirene-4,3'-oxetane]-2',7-dione
PubChem CID162890220
Molecular FormulaC20H24O6
Molecular Weight360.41 g/mol
Exact Mass360.16
IUPAC Name4'-(furan-3-ylmethyl)-3a-hydroxy-5,7a,7b-trimethylspiro[2,3,5,6-tetrahydro-1aH-naphtho[1,2-b]oxirene-4,3'-oxetane]-2',7-dione
SMILESCC1CC(=O)C2(C)C3(C)OC3CCC2(O)C12C(=O)OC2Cc1ccoc1
InChIInChI=1S/C20H24O6/c1-11-8-13(21)17(2)18(3)14(26-18)4-6-19(17,23)20(11)15(25-16(20)22)9-12-5-7-24-10-12/h5,7,10-11,14-15,23H,4,6,8-9H2,1-3H3
InChIKeyJIOWDKSKWPTSCY-UHFFFAOYSA-N
XLogP2.03
TPSA89.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4'-(furan-3-ylmethyl)-3a-hydroxy-5,7a,7b-trimethylspiro[2,3,5,6-tetrahydro-1aH-naphtho[1,2-b]oxirene-4,3'-oxetane]-2',7-dione?
The IUPAC name of 4'-(furan-3-ylmethyl)-3a-hydroxy-5,7a,7b-trimethylspiro[2,3,5,6-tetrahydro-1aH-naphtho[1,2-b]oxirene-4,3'-oxetane]-2',7-dione (CID 162890220) is 4'-(furan-3-ylmethyl)-3a-hydroxy-5,7a,7b-trimethylspiro[2,3,5,6-tetrahydro-1aH-naphtho[1,2-b]oxirene-4,3'-oxetane]-2',7-dione.
What is the SMILES notation for 4'-(furan-3-ylmethyl)-3a-hydroxy-5,7a,7b-trimethylspiro[2,3,5,6-tetrahydro-1aH-naphtho[1,2-b]oxirene-4,3'-oxetane]-2',7-dione?
The canonical SMILES for 4'-(furan-3-ylmethyl)-3a-hydroxy-5,7a,7b-trimethylspiro[2,3,5,6-tetrahydro-1aH-naphtho[1,2-b]oxirene-4,3'-oxetane]-2',7-dione is CC1CC(=O)C2(C)C3(C)OC3CCC2(O)C12C(=O)OC2Cc1ccoc1.
What is the InChIKey of 4'-(furan-3-ylmethyl)-3a-hydroxy-5,7a,7b-trimethylspiro[2,3,5,6-tetrahydro-1aH-naphtho[1,2-b]oxirene-4,3'-oxetane]-2',7-dione?
The InChIKey is JIOWDKSKWPTSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O6/c1-11-8-13(21)17(2)18(3)14(26-18)4-6-19(17,23)20(11)15(25-16(20)22)9-12-5-7-24-10-12/h5,7,10-11,14-15,23H,4,6,8-9H2,1-3H3.
What are the key properties of 4'-(furan-3-ylmethyl)-3a-hydroxy-5,7a,7b-trimethylspiro[2,3,5,6-tetrahydro-1aH-naphtho[1,2-b]oxirene-4,3'-oxetane]-2',7-dione?
4'-(furan-3-ylmethyl)-3a-hydroxy-5,7a,7b-trimethylspiro[2,3,5,6-tetrahydro-1aH-naphtho[1,2-b]oxirene-4,3'-oxetane]-2',7-dione has a molecular weight of 360.41 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-(furan-3-ylmethyl)-3a-hydroxy-5,7a,7b-trimethylspiro[2,3,5,6-tetrahydro-1aH-naphtho[1,2-b]oxirene-4,3'-oxetane]-2',7-dione is sourced from PubChem (CID 162890220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).