(1R,2E,5R,8E,10Z,14E,17R)-5-acetyl-3,11-dimethyl-19-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione

C24H30O5 — CID 134939128

IUPAC(1R,2E,5R,8E,10Z,14E,17R)-5-acetyl-3,11-dimethyl-19-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione
SMILESC=C1C[C@H]2C/C=C/C(=O)C/C(C)=C\C=C\C(=O)O[C@@H](C(C)=O)C/C(C)=C/[C@@H](C1)O2
InChIInChI=1S/C24H30O5/c1-16-7-5-10-24(27)29-23(19(4)25)15-18(3)14-22-13-17(2)12-21(28-22)9-6-8-20(26)11-16/h5-8,10,14,21-23H,2,9,11-13,15H2,1,3-4H3/b8-6+,10-5+,16-7-,18-14+/t21-,22-,23-/m1/s1
InChIKeyXMHHVUBOFNAKJO-DYWYSWSPSA-N
MW398.50 g/mol
LogP4.35
Rot. Bonds1

About (1R,2E,5R,8E,10Z,14E,17R)-5-acetyl-3,11-dimethyl-19-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione

(1R,2E,5R,8E,10Z,14E,17R)-5-acetyl-3,11-dimethyl-19-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione (PubChem CID 134939128) has the molecular formula C24H30O5 and a molecular weight of 398.50 g/mol. Its IUPAC name is (1R,2E,5R,8E,10Z,14E,17R)-5-acetyl-3,11-dimethyl-19-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione.

Molecular Properties

Compound Name(1R,2E,5R,8E,10Z,14E,17R)-5-acetyl-3,11-dimethyl-19-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione
PubChem CID134939128
Molecular FormulaC24H30O5
Molecular Weight398.50 g/mol
Exact Mass398.21
IUPAC Name(1R,2E,5R,8E,10Z,14E,17R)-5-acetyl-3,11-dimethyl-19-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione
SMILESC=C1C[C@H]2C/C=C/C(=O)C/C(C)=C\C=C\C(=O)O[C@@H](C(C)=O)C/C(C)=C/[C@@H](C1)O2
InChIInChI=1S/C24H30O5/c1-16-7-5-10-24(27)29-23(19(4)25)15-18(3)14-22-13-17(2)12-21(28-22)9-6-8-20(26)11-16/h5-8,10,14,21-23H,2,9,11-13,15H2,1,3-4H3/b8-6+,10-5+,16-7-,18-14+/t21-,22-,23-/m1/s1
InChIKeyXMHHVUBOFNAKJO-DYWYSWSPSA-N
XLogP4.35
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2E,5R,8E,10Z,14E,17R)-5-acetyl-3,11-dimethyl-19-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2E,5R,8E,10Z,14E,17R)-5-acetyl-3,11-dimethyl-19-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione?
The IUPAC name of (1R,2E,5R,8E,10Z,14E,17R)-5-acetyl-3,11-dimethyl-19-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione (CID 134939128) is (1R,2E,5R,8E,10Z,14E,17R)-5-acetyl-3,11-dimethyl-19-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione.
What is the SMILES notation for (1R,2E,5R,8E,10Z,14E,17R)-5-acetyl-3,11-dimethyl-19-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione?
The canonical SMILES for (1R,2E,5R,8E,10Z,14E,17R)-5-acetyl-3,11-dimethyl-19-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione is C=C1C[C@H]2C/C=C/C(=O)C/C(C)=C\C=C\C(=O)O[C@@H](C(C)=O)C/C(C)=C/[C@@H](C1)O2.
What is the InChIKey of (1R,2E,5R,8E,10Z,14E,17R)-5-acetyl-3,11-dimethyl-19-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione?
The InChIKey is XMHHVUBOFNAKJO-DYWYSWSPSA-N. The full InChI is InChI=1S/C24H30O5/c1-16-7-5-10-24(27)29-23(19(4)25)15-18(3)14-22-13-17(2)12-21(28-22)9-6-8-20(26)11-16/h5-8,10,14,21-23H,2,9,11-13,15H2,1,3-4H3/b8-6+,10-5+,16-7-,18-14+/t21-,22-,23-/m1/s1.
What are the key properties of (1R,2E,5R,8E,10Z,14E,17R)-5-acetyl-3,11-dimethyl-19-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione?
(1R,2E,5R,8E,10Z,14E,17R)-5-acetyl-3,11-dimethyl-19-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione has a molecular weight of 398.50 g/mol, XLogP of 4.35, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2E,5R,8E,10Z,14E,17R)-5-acetyl-3,11-dimethyl-19-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione is sourced from PubChem (CID 134939128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).