(E)-3-[(3S,3aR,9aR)-3-(1-hydroxyoctyl)-9a-methyl-2,9-dioxo-3,3a,4,8-tetrahydrofuro[3,2-g]isochromen-6-yl]prop-2-enoic acid

C23H30O7 — CID 10960734

IUPAC(E)-3-[(3S,3aR,9aR)-3-(1-hydroxyoctyl)-9a-methyl-2,9-dioxo-3,3a,4,8-tetrahydrofuro[3,2-g]isochromen-6-yl]prop-2-enoic acid
SMILESCCCCCCCC(O)[C@H]1C(=O)O[C@@]2(C)C(=O)C3=C(C=C(/C=C/C(=O)O)OC3)C[C@H]12
InChIInChI=1S/C23H30O7/c1-3-4-5-6-7-8-18(24)20-17-12-14-11-15(9-10-19(25)26)29-13-16(14)21(27)23(17,2)30-22(20)28/h9-11,17-18,20,24H,3-8,12-13H2,1-2H3,(H,25,26)/b10-9+/t17-,18?,20+,23-/m1/s1
InChIKeyWVBMAOWTMDWQTR-HHTCMYIUSA-N
MW418.49 g/mol
LogP3.08
Rot. Bonds9

About (E)-3-[(3S,3aR,9aR)-3-(1-hydroxyoctyl)-9a-methyl-2,9-dioxo-3,3a,4,8-tetrahydrofuro[3,2-g]isochromen-6-yl]prop-2-enoic acid

(E)-3-[(3S,3aR,9aR)-3-(1-hydroxyoctyl)-9a-methyl-2,9-dioxo-3,3a,4,8-tetrahydrofuro[3,2-g]isochromen-6-yl]prop-2-enoic acid (PubChem CID 10960734) has the molecular formula C23H30O7 and a molecular weight of 418.49 g/mol. Its IUPAC name is (E)-3-[(3S,3aR,9aR)-3-(1-hydroxyoctyl)-9a-methyl-2,9-dioxo-3,3a,4,8-tetrahydrofuro[3,2-g]isochromen-6-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[(3S,3aR,9aR)-3-(1-hydroxyoctyl)-9a-methyl-2,9-dioxo-3,3a,4,8-tetrahydrofuro[3,2-g]isochromen-6-yl]prop-2-enoic acid
PubChem CID10960734
Molecular FormulaC23H30O7
Molecular Weight418.49 g/mol
Exact Mass418.20
IUPAC Name(E)-3-[(3S,3aR,9aR)-3-(1-hydroxyoctyl)-9a-methyl-2,9-dioxo-3,3a,4,8-tetrahydrofuro[3,2-g]isochromen-6-yl]prop-2-enoic acid
SMILESCCCCCCCC(O)[C@H]1C(=O)O[C@@]2(C)C(=O)C3=C(C=C(/C=C/C(=O)O)OC3)C[C@H]12
InChIInChI=1S/C23H30O7/c1-3-4-5-6-7-8-18(24)20-17-12-14-11-15(9-10-19(25)26)29-13-16(14)21(27)23(17,2)30-22(20)28/h9-11,17-18,20,24H,3-8,12-13H2,1-2H3,(H,25,26)/b10-9+/t17-,18?,20+,23-/m1/s1
InChIKeyWVBMAOWTMDWQTR-HHTCMYIUSA-N
XLogP3.08
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[(3S,3aR,9aR)-3-(1-hydroxyoctyl)-9a-methyl-2,9-dioxo-3,3a,4,8-tetrahydrofuro[3,2-g]isochromen-6-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[(3S,3aR,9aR)-3-(1-hydroxyoctyl)-9a-methyl-2,9-dioxo-3,3a,4,8-tetrahydrofuro[3,2-g]isochromen-6-yl]prop-2-enoic acid (CID 10960734) is (E)-3-[(3S,3aR,9aR)-3-(1-hydroxyoctyl)-9a-methyl-2,9-dioxo-3,3a,4,8-tetrahydrofuro[3,2-g]isochromen-6-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[(3S,3aR,9aR)-3-(1-hydroxyoctyl)-9a-methyl-2,9-dioxo-3,3a,4,8-tetrahydrofuro[3,2-g]isochromen-6-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[(3S,3aR,9aR)-3-(1-hydroxyoctyl)-9a-methyl-2,9-dioxo-3,3a,4,8-tetrahydrofuro[3,2-g]isochromen-6-yl]prop-2-enoic acid is CCCCCCCC(O)[C@H]1C(=O)O[C@@]2(C)C(=O)C3=C(C=C(/C=C/C(=O)O)OC3)C[C@H]12.
What is the InChIKey of (E)-3-[(3S,3aR,9aR)-3-(1-hydroxyoctyl)-9a-methyl-2,9-dioxo-3,3a,4,8-tetrahydrofuro[3,2-g]isochromen-6-yl]prop-2-enoic acid?
The InChIKey is WVBMAOWTMDWQTR-HHTCMYIUSA-N. The full InChI is InChI=1S/C23H30O7/c1-3-4-5-6-7-8-18(24)20-17-12-14-11-15(9-10-19(25)26)29-13-16(14)21(27)23(17,2)30-22(20)28/h9-11,17-18,20,24H,3-8,12-13H2,1-2H3,(H,25,26)/b10-9+/t17-,18?,20+,23-/m1/s1.
What are the key properties of (E)-3-[(3S,3aR,9aR)-3-(1-hydroxyoctyl)-9a-methyl-2,9-dioxo-3,3a,4,8-tetrahydrofuro[3,2-g]isochromen-6-yl]prop-2-enoic acid?
(E)-3-[(3S,3aR,9aR)-3-(1-hydroxyoctyl)-9a-methyl-2,9-dioxo-3,3a,4,8-tetrahydrofuro[3,2-g]isochromen-6-yl]prop-2-enoic acid has a molecular weight of 418.49 g/mol, XLogP of 3.08, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(3S,3aR,9aR)-3-(1-hydroxyoctyl)-9a-methyl-2,9-dioxo-3,3a,4,8-tetrahydrofuro[3,2-g]isochromen-6-yl]prop-2-enoic acid is sourced from PubChem (CID 10960734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).