[(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 6-prop-2-enoyloxynaphthalene-2-carboxylate;ethane;6-prop-2-enoyloxynaphthalene-2-carboxylic acid

C36H34O10 — CID 145312732

IUPAC[(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 6-prop-2-enoyloxynaphthalene-2-carboxylate;ethane;6-prop-2-enoyloxynaphthalene-2-carboxylic acid
SMILESC=CC(=O)Oc1ccc2cc(C(=O)O)ccc2c1.C=CC(=O)Oc1ccc2cc(C(=O)O[C@@H]3COC4CCOC43)ccc2c1.CC
InChIInChI=1S/C20H18O6.C14H10O4.C2H6/c1-2-18(21)25-15-6-5-12-9-14(4-3-13(12)10-15)20(22)26-17-11-24-16-7-8-23-19(16)17;1-2-13(15)18-12-6-5-9-7-11(14(16)17)4-3-10(9)8-12;1-2/h2-6,9-10,16-17,19H,1,7-8,11H2;2-8H,1H2,(H,16,17);1-2H3/t16?,17-,19?;;/m1../s1
InChIKeyNYMUQVDDNWJJJI-ZCLDIOMBSA-N
MW626.66 g/mol
LogP6.30
Rot. Bonds7

About [(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 6-prop-2-enoyloxynaphthalene-2-carboxylate;ethane;6-prop-2-enoyloxynaphthalene-2-carboxylic acid

[(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 6-prop-2-enoyloxynaphthalene-2-carboxylate;ethane;6-prop-2-enoyloxynaphthalene-2-carboxylic acid (PubChem CID 145312732) has the molecular formula C36H34O10 and a molecular weight of 626.66 g/mol. Its IUPAC name is [(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 6-prop-2-enoyloxynaphthalene-2-carboxylate;ethane;6-prop-2-enoyloxynaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name[(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 6-prop-2-enoyloxynaphthalene-2-carboxylate;ethane;6-prop-2-enoyloxynaphthalene-2-carboxylic acid
PubChem CID145312732
Molecular FormulaC36H34O10
Molecular Weight626.66 g/mol
Exact Mass626.22
IUPAC Name[(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 6-prop-2-enoyloxynaphthalene-2-carboxylate;ethane;6-prop-2-enoyloxynaphthalene-2-carboxylic acid
SMILESC=CC(=O)Oc1ccc2cc(C(=O)O)ccc2c1.C=CC(=O)Oc1ccc2cc(C(=O)O[C@@H]3COC4CCOC43)ccc2c1.CC
InChIInChI=1S/C20H18O6.C14H10O4.C2H6/c1-2-18(21)25-15-6-5-12-9-14(4-3-13(12)10-15)20(22)26-17-11-24-16-7-8-23-19(16)17;1-2-13(15)18-12-6-5-9-7-11(14(16)17)4-3-10(9)8-12;1-2/h2-6,9-10,16-17,19H,1,7-8,11H2;2-8H,1H2,(H,16,17);1-2H3/t16?,17-,19?;;/m1../s1
InChIKeyNYMUQVDDNWJJJI-ZCLDIOMBSA-N
XLogP6.30
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.66
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 6-prop-2-enoyloxynaphthalene-2-carboxylate;ethane;6-prop-2-enoyloxynaphthalene-2-carboxylic acid?
The IUPAC name of [(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 6-prop-2-enoyloxynaphthalene-2-carboxylate;ethane;6-prop-2-enoyloxynaphthalene-2-carboxylic acid (CID 145312732) is [(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 6-prop-2-enoyloxynaphthalene-2-carboxylate;ethane;6-prop-2-enoyloxynaphthalene-2-carboxylic acid.
What is the SMILES notation for [(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 6-prop-2-enoyloxynaphthalene-2-carboxylate;ethane;6-prop-2-enoyloxynaphthalene-2-carboxylic acid?
The canonical SMILES for [(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 6-prop-2-enoyloxynaphthalene-2-carboxylate;ethane;6-prop-2-enoyloxynaphthalene-2-carboxylic acid is C=CC(=O)Oc1ccc2cc(C(=O)O)ccc2c1.C=CC(=O)Oc1ccc2cc(C(=O)O[C@@H]3COC4CCOC43)ccc2c1.CC.
What is the InChIKey of [(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 6-prop-2-enoyloxynaphthalene-2-carboxylate;ethane;6-prop-2-enoyloxynaphthalene-2-carboxylic acid?
The InChIKey is NYMUQVDDNWJJJI-ZCLDIOMBSA-N. The full InChI is InChI=1S/C20H18O6.C14H10O4.C2H6/c1-2-18(21)25-15-6-5-12-9-14(4-3-13(12)10-15)20(22)26-17-11-24-16-7-8-23-19(16)17;1-2-13(15)18-12-6-5-9-7-11(14(16)17)4-3-10(9)8-12;1-2/h2-6,9-10,16-17,19H,1,7-8,11H2;2-8H,1H2,(H,16,17);1-2H3/t16?,17-,19?;;/m1../s1.
What are the key properties of [(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 6-prop-2-enoyloxynaphthalene-2-carboxylate;ethane;6-prop-2-enoyloxynaphthalene-2-carboxylic acid?
[(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 6-prop-2-enoyloxynaphthalene-2-carboxylate;ethane;6-prop-2-enoyloxynaphthalene-2-carboxylic acid has a molecular weight of 626.66 g/mol, XLogP of 6.30, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 6-prop-2-enoyloxynaphthalene-2-carboxylate;ethane;6-prop-2-enoyloxynaphthalene-2-carboxylic acid is sourced from PubChem (CID 145312732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).