Aspergide

Name: Aspergide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₈H₂₀O₆ — CID 139590553

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC(3R,7E,9R,11R)-9,11-diethyl-3-methyl-5,14-dioxatricyclo[10.3.0.03,7]pentadeca-1(12),7-diene-4,6,13,15-tetrone

SMILESCC[C@H]1/C=C2/C(=O)OC(=O)[C@]2(C)CC2=C(C(=O)OC2=O)[C@H](CC)C1

InChIInChI=1S/C18H20O6/c1-4-9-6-10(5-2)13-11(14(19)23-16(13)21)8-18(3)12(7-9)15(20)24-17(18)22/h7,9-10H,4-6,8H2,1-3H3/b12-7-/t9-,10-,18-/m1/s1

InChIKeyUQDSFYQHSIUJQU-VTIRPRIZSA-N

MW332.35 g/mol

LogP2.23

Rot. Bonds2

About Aspergide

Aspergide (PubChem CID 139590553) has the molecular formula C₁₈H₂₀O₆ and a molecular weight of 332.35 g/mol. Its IUPAC name is (3R,7E,9R,11R)-9,11-diethyl-3-methyl-5,14-dioxatricyclo[10.3.0.03,7]pentadeca-1(12),7-diene-4,6,13,15-tetrone.

Molecular Properties

Compound Name	Aspergide
PubChem CID	139590553
Molecular Formula	C₁₈H₂₀O₆
Molecular Weight	332.35 g/mol
Exact Mass	332.13
IUPAC Name	(3R,7E,9R,11R)-9,11-diethyl-3-methyl-5,14-dioxatricyclo[10.3.0.03,7]pentadeca-1(12),7-diene-4,6,13,15-tetrone
SMILES	CC[C@H]1/C=C2/C(=O)OC(=O)[C@]2(C)CC2=C(C(=O)OC2=O)[C@H](CC)C1
InChI	InChI=1S/C18H20O6/c1-4-9-6-10(5-2)13-11(14(19)23-16(13)21)8-18(3)12(7-9)15(20)24-17(18)22/h7,9-10H,4-6,8H2,1-3H3/b12-7-/t9-,10-,18-/m1/s1
InChIKey	UQDSFYQHSIUJQU-VTIRPRIZSA-N
XLogP	2.23
TPSA	86.74 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	2
Heavy Atoms	24
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	332.35
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Aspergide?

The IUPAC name of Aspergide (CID 139590553) is (3R,7E,9R,11R)-9,11-diethyl-3-methyl-5,14-dioxatricyclo[10.3.0.03,7]pentadeca-1(12),7-diene-4,6,13,15-tetrone.

What is the SMILES notation for Aspergide?

The canonical SMILES for Aspergide is CC[C@H]1/C=C2/C(=O)OC(=O)[C@]2(C)CC2=C(C(=O)OC2=O)[C@H](CC)C1.

What is the InChIKey of Aspergide?

The InChIKey is UQDSFYQHSIUJQU-VTIRPRIZSA-N. The full InChI is InChI=1S/C18H20O6/c1-4-9-6-10(5-2)13-11(14(19)23-16(13)21)8-18(3)12(7-9)15(20)24-17(18)22/h7,9-10H,4-6,8H2,1-3H3/b12-7-/t9-,10-,18-/m1/s1.

What are the key properties of Aspergide?

Aspergide has a molecular weight of 332.35 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Aspergide is sourced from PubChem (CID 139590553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 139590553 — identifiers, structure, computed properties (public domain)

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