7-(2,2-dimethyl-1,3-dioxolan-4-yl)-11-(hydroxymethyl)-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one

C26H38O6 — CID 90835673

IUPAC7-(2,2-dimethyl-1,3-dioxolan-4-yl)-11-(hydroxymethyl)-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
SMILESC=C1CCCC2CC=CC(CC=CC(=O)OC(C3COC(C)(C)O3)CC=CC(CO)C1)O2
InChIInChI=1S/C26H38O6/c1-19-8-4-10-21-11-6-12-22(30-21)13-7-15-25(28)31-23(14-5-9-20(16-19)17-27)24-18-29-26(2,3)32-24/h5-7,9,12,15,20-24,27H,1,4,8,10-11,13-14,16-18H2,2-3H3
InChIKeyCGIRMPYHZOFPJP-UHFFFAOYSA-N
MW446.58 g/mol
LogP4.39
Rot. Bonds2

About 7-(2,2-dimethyl-1,3-dioxolan-4-yl)-11-(hydroxymethyl)-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one

7-(2,2-dimethyl-1,3-dioxolan-4-yl)-11-(hydroxymethyl)-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one (PubChem CID 90835673) has the molecular formula C26H38O6 and a molecular weight of 446.58 g/mol. Its IUPAC name is 7-(2,2-dimethyl-1,3-dioxolan-4-yl)-11-(hydroxymethyl)-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one.

Molecular Properties

Compound Name7-(2,2-dimethyl-1,3-dioxolan-4-yl)-11-(hydroxymethyl)-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
PubChem CID90835673
Molecular FormulaC26H38O6
Molecular Weight446.58 g/mol
Exact Mass446.27
IUPAC Name7-(2,2-dimethyl-1,3-dioxolan-4-yl)-11-(hydroxymethyl)-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
SMILESC=C1CCCC2CC=CC(CC=CC(=O)OC(C3COC(C)(C)O3)CC=CC(CO)C1)O2
InChIInChI=1S/C26H38O6/c1-19-8-4-10-21-11-6-12-22(30-21)13-7-15-25(28)31-23(14-5-9-20(16-19)17-27)24-18-29-26(2,3)32-24/h5-7,9,12,15,20-24,27H,1,4,8,10-11,13-14,16-18H2,2-3H3
InChIKeyCGIRMPYHZOFPJP-UHFFFAOYSA-N
XLogP4.39
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-(2,2-dimethyl-1,3-dioxolan-4-yl)-11-(hydroxymethyl)-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one with MolForge

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Related Compounds

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(1R,3Z,7S,9E,11S,15S,17R)-11-hydroxy-7-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 9848769
(1R,3Z,7S,9E,11R,15S,17R)-11-hydroxy-7-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 11191216
20-Methoxy-Fijianolide A
CID 56649407
Fijianolide A
CID 25112296
Fiijianolide D
CID 16756958
(1R,3E,7S,9E,11S,15S,17R)-11-hydroxy-7-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 15923085
(1R,3E,7S,9E,11R,15S,17R)-11-hydroxy-7-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 44369815
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(2R,3R)-3-ethyl-2-[(E,2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5-dimethylnon-7-enyl]-5-methyl-2,3-dihydropyran-6-one
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Frequently Asked Questions

What is the IUPAC name of 7-(2,2-dimethyl-1,3-dioxolan-4-yl)-11-(hydroxymethyl)-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one?
The IUPAC name of 7-(2,2-dimethyl-1,3-dioxolan-4-yl)-11-(hydroxymethyl)-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one (CID 90835673) is 7-(2,2-dimethyl-1,3-dioxolan-4-yl)-11-(hydroxymethyl)-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one.
What is the SMILES notation for 7-(2,2-dimethyl-1,3-dioxolan-4-yl)-11-(hydroxymethyl)-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one?
The canonical SMILES for 7-(2,2-dimethyl-1,3-dioxolan-4-yl)-11-(hydroxymethyl)-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one is C=C1CCCC2CC=CC(CC=CC(=O)OC(C3COC(C)(C)O3)CC=CC(CO)C1)O2.
What is the InChIKey of 7-(2,2-dimethyl-1,3-dioxolan-4-yl)-11-(hydroxymethyl)-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one?
The InChIKey is CGIRMPYHZOFPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O6/c1-19-8-4-10-21-11-6-12-22(30-21)13-7-15-25(28)31-23(14-5-9-20(16-19)17-27)24-18-29-26(2,3)32-24/h5-7,9,12,15,20-24,27H,1,4,8,10-11,13-14,16-18H2,2-3H3.
What are the key properties of 7-(2,2-dimethyl-1,3-dioxolan-4-yl)-11-(hydroxymethyl)-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one?
7-(2,2-dimethyl-1,3-dioxolan-4-yl)-11-(hydroxymethyl)-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one has a molecular weight of 446.58 g/mol, XLogP of 4.39, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,2-dimethyl-1,3-dioxolan-4-yl)-11-(hydroxymethyl)-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one is sourced from PubChem (CID 90835673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).