(6aR,9R,9aR)-9-decanoyl-3-[(2S)-2-hydroxypropyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione

C25H34O6 — CID 127028674

IUPAC(6aR,9R,9aR)-9-decanoyl-3-[(2S)-2-hydroxypropyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione
SMILESCCCCCCCCCC(=O)[C@@H]1C(=O)O[C@@]2(C)C(=O)C=C3C=C(C[C@H](C)O)OC=C3[C@@H]12
InChIInChI=1S/C25H34O6/c1-4-5-6-7-8-9-10-11-20(27)22-23-19-15-30-18(12-16(2)26)13-17(19)14-21(28)25(23,3)31-24(22)29/h13-16,22-23,26H,4-12H2,1-3H3/t16-,22-,23-,25-/m0/s1
InChIKeyNOYCARDZFHRQBB-XNHCRPTKSA-N
MW430.54 g/mol
LogP4.32
Rot. Bonds11

About (6aR,9R,9aR)-9-decanoyl-3-[(2S)-2-hydroxypropyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione

(6aR,9R,9aR)-9-decanoyl-3-[(2S)-2-hydroxypropyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione (PubChem CID 127028674) has the molecular formula C25H34O6 and a molecular weight of 430.54 g/mol. Its IUPAC name is (6aR,9R,9aR)-9-decanoyl-3-[(2S)-2-hydroxypropyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione.

Molecular Properties

Compound Name(6aR,9R,9aR)-9-decanoyl-3-[(2S)-2-hydroxypropyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione
PubChem CID127028674
Molecular FormulaC25H34O6
Molecular Weight430.54 g/mol
Exact Mass430.24
IUPAC Name(6aR,9R,9aR)-9-decanoyl-3-[(2S)-2-hydroxypropyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione
SMILESCCCCCCCCCC(=O)[C@@H]1C(=O)O[C@@]2(C)C(=O)C=C3C=C(C[C@H](C)O)OC=C3[C@@H]12
InChIInChI=1S/C25H34O6/c1-4-5-6-7-8-9-10-11-20(27)22-23-19-15-30-18(12-16(2)26)13-17(19)14-21(28)25(23,3)31-24(22)29/h13-16,22-23,26H,4-12H2,1-3H3/t16-,22-,23-,25-/m0/s1
InChIKeyNOYCARDZFHRQBB-XNHCRPTKSA-N
XLogP4.32
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6aR,9R,9aR)-9-decanoyl-3-[(2S)-2-hydroxypropyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione?
The IUPAC name of (6aR,9R,9aR)-9-decanoyl-3-[(2S)-2-hydroxypropyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione (CID 127028674) is (6aR,9R,9aR)-9-decanoyl-3-[(2S)-2-hydroxypropyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione.
What is the SMILES notation for (6aR,9R,9aR)-9-decanoyl-3-[(2S)-2-hydroxypropyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione?
The canonical SMILES for (6aR,9R,9aR)-9-decanoyl-3-[(2S)-2-hydroxypropyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione is CCCCCCCCCC(=O)[C@@H]1C(=O)O[C@@]2(C)C(=O)C=C3C=C(C[C@H](C)O)OC=C3[C@@H]12.
What is the InChIKey of (6aR,9R,9aR)-9-decanoyl-3-[(2S)-2-hydroxypropyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione?
The InChIKey is NOYCARDZFHRQBB-XNHCRPTKSA-N. The full InChI is InChI=1S/C25H34O6/c1-4-5-6-7-8-9-10-11-20(27)22-23-19-15-30-18(12-16(2)26)13-17(19)14-21(28)25(23,3)31-24(22)29/h13-16,22-23,26H,4-12H2,1-3H3/t16-,22-,23-,25-/m0/s1.
What are the key properties of (6aR,9R,9aR)-9-decanoyl-3-[(2S)-2-hydroxypropyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione?
(6aR,9R,9aR)-9-decanoyl-3-[(2S)-2-hydroxypropyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione has a molecular weight of 430.54 g/mol, XLogP of 4.32, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9R,9aR)-9-decanoyl-3-[(2S)-2-hydroxypropyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione is sourced from PubChem (CID 127028674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).