(9aR)-6-(hydroxymethyl)-3-[(1Z,4E,6E,8E)-1-hydroxy-10-methyl-3-oxododeca-1,4,6,8-tetraenyl]-9a-methyl-5,6-dihydrofuro[3,2-g]isochromene-2,9-dione

C26H28O7 — CID 46927881

IUPAC(9aR)-6-(hydroxymethyl)-3-[(1Z,4E,6E,8E)-1-hydroxy-10-methyl-3-oxododeca-1,4,6,8-tetraenyl]-9a-methyl-5,6-dihydrofuro[3,2-g]isochromene-2,9-dione
SMILESCCC(C)/C=C/C=C/C=C/C(=O)/C=C(\O)C1=C2C=C3CC(CO)OC=C3C(=O)[C@]2(C)OC1=O
InChIInChI=1S/C26H28O7/c1-4-16(2)9-7-5-6-8-10-18(28)13-22(29)23-21-12-17-11-19(14-27)32-15-20(17)24(30)26(21,3)33-25(23)31/h5-10,12-13,15-16,19,27,29H,4,11,14H2,1-3H3/b6-5+,9-7+,10-8+,22-13-/t16?,19?,26-/m1/s1
InChIKeyHLAVRSKKJYOJBF-DMCYUOPFSA-N
MW452.50 g/mol
LogP3.50
Rot. Bonds8

About (9aR)-6-(hydroxymethyl)-3-[(1Z,4E,6E,8E)-1-hydroxy-10-methyl-3-oxododeca-1,4,6,8-tetraenyl]-9a-methyl-5,6-dihydrofuro[3,2-g]isochromene-2,9-dione

(9aR)-6-(hydroxymethyl)-3-[(1Z,4E,6E,8E)-1-hydroxy-10-methyl-3-oxododeca-1,4,6,8-tetraenyl]-9a-methyl-5,6-dihydrofuro[3,2-g]isochromene-2,9-dione (PubChem CID 46927881) has the molecular formula C26H28O7 and a molecular weight of 452.50 g/mol. Its IUPAC name is (9aR)-6-(hydroxymethyl)-3-[(1Z,4E,6E,8E)-1-hydroxy-10-methyl-3-oxododeca-1,4,6,8-tetraenyl]-9a-methyl-5,6-dihydrofuro[3,2-g]isochromene-2,9-dione.

Molecular Properties

Compound Name(9aR)-6-(hydroxymethyl)-3-[(1Z,4E,6E,8E)-1-hydroxy-10-methyl-3-oxododeca-1,4,6,8-tetraenyl]-9a-methyl-5,6-dihydrofuro[3,2-g]isochromene-2,9-dione
PubChem CID46927881
Molecular FormulaC26H28O7
Molecular Weight452.50 g/mol
Exact Mass452.18
IUPAC Name(9aR)-6-(hydroxymethyl)-3-[(1Z,4E,6E,8E)-1-hydroxy-10-methyl-3-oxododeca-1,4,6,8-tetraenyl]-9a-methyl-5,6-dihydrofuro[3,2-g]isochromene-2,9-dione
SMILESCCC(C)/C=C/C=C/C=C/C(=O)/C=C(\O)C1=C2C=C3CC(CO)OC=C3C(=O)[C@]2(C)OC1=O
InChIInChI=1S/C26H28O7/c1-4-16(2)9-7-5-6-8-10-18(28)13-22(29)23-21-12-17-11-19(14-27)32-15-20(17)24(30)26(21,3)33-25(23)31/h5-10,12-13,15-16,19,27,29H,4,11,14H2,1-3H3/b6-5+,9-7+,10-8+,22-13-/t16?,19?,26-/m1/s1
InChIKeyHLAVRSKKJYOJBF-DMCYUOPFSA-N
XLogP3.50
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (9aR)-6-(hydroxymethyl)-3-[(1Z,4E,6E,8E)-1-hydroxy-10-methyl-3-oxododeca-1,4,6,8-tetraenyl]-9a-methyl-5,6-dihydrofuro[3,2-g]isochromene-2,9-dione?
The IUPAC name of (9aR)-6-(hydroxymethyl)-3-[(1Z,4E,6E,8E)-1-hydroxy-10-methyl-3-oxododeca-1,4,6,8-tetraenyl]-9a-methyl-5,6-dihydrofuro[3,2-g]isochromene-2,9-dione (CID 46927881) is (9aR)-6-(hydroxymethyl)-3-[(1Z,4E,6E,8E)-1-hydroxy-10-methyl-3-oxododeca-1,4,6,8-tetraenyl]-9a-methyl-5,6-dihydrofuro[3,2-g]isochromene-2,9-dione.
What is the SMILES notation for (9aR)-6-(hydroxymethyl)-3-[(1Z,4E,6E,8E)-1-hydroxy-10-methyl-3-oxododeca-1,4,6,8-tetraenyl]-9a-methyl-5,6-dihydrofuro[3,2-g]isochromene-2,9-dione?
The canonical SMILES for (9aR)-6-(hydroxymethyl)-3-[(1Z,4E,6E,8E)-1-hydroxy-10-methyl-3-oxododeca-1,4,6,8-tetraenyl]-9a-methyl-5,6-dihydrofuro[3,2-g]isochromene-2,9-dione is CCC(C)/C=C/C=C/C=C/C(=O)/C=C(\O)C1=C2C=C3CC(CO)OC=C3C(=O)[C@]2(C)OC1=O.
What is the InChIKey of (9aR)-6-(hydroxymethyl)-3-[(1Z,4E,6E,8E)-1-hydroxy-10-methyl-3-oxododeca-1,4,6,8-tetraenyl]-9a-methyl-5,6-dihydrofuro[3,2-g]isochromene-2,9-dione?
The InChIKey is HLAVRSKKJYOJBF-DMCYUOPFSA-N. The full InChI is InChI=1S/C26H28O7/c1-4-16(2)9-7-5-6-8-10-18(28)13-22(29)23-21-12-17-11-19(14-27)32-15-20(17)24(30)26(21,3)33-25(23)31/h5-10,12-13,15-16,19,27,29H,4,11,14H2,1-3H3/b6-5+,9-7+,10-8+,22-13-/t16?,19?,26-/m1/s1.
What are the key properties of (9aR)-6-(hydroxymethyl)-3-[(1Z,4E,6E,8E)-1-hydroxy-10-methyl-3-oxododeca-1,4,6,8-tetraenyl]-9a-methyl-5,6-dihydrofuro[3,2-g]isochromene-2,9-dione?
(9aR)-6-(hydroxymethyl)-3-[(1Z,4E,6E,8E)-1-hydroxy-10-methyl-3-oxododeca-1,4,6,8-tetraenyl]-9a-methyl-5,6-dihydrofuro[3,2-g]isochromene-2,9-dione has a molecular weight of 452.50 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9aR)-6-(hydroxymethyl)-3-[(1Z,4E,6E,8E)-1-hydroxy-10-methyl-3-oxododeca-1,4,6,8-tetraenyl]-9a-methyl-5,6-dihydrofuro[3,2-g]isochromene-2,9-dione is sourced from PubChem (CID 46927881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).