3-(7-oxabicyclo[4.1.0]heptan-3-yl)-1-[4-[3-(7-oxabicyclo[4.1.0]heptan-3-yl)-2-oxopropanoyl]-7-oxabicyclo[4.1.0]heptan-3-yl]propane-1,2-dione

C24H30O7 — CID 20707299

IUPAC3-(7-oxabicyclo[4.1.0]heptan-3-yl)-1-[4-[3-(7-oxabicyclo[4.1.0]heptan-3-yl)-2-oxopropanoyl]-7-oxabicyclo[4.1.0]heptan-3-yl]propane-1,2-dione
SMILESO=C(CC1CCC2OC2C1)C(=O)C1CC2OC2CC1C(=O)C(=O)CC1CCC2OC2C1
InChIInChI=1S/C24H30O7/c25-15(5-11-1-3-17-19(7-11)29-17)23(27)13-9-21-22(31-21)10-14(13)24(28)16(26)6-12-2-4-18-20(8-12)30-18/h11-14,17-22H,1-10H2
InChIKeyNGPOKUCROZWKEY-UHFFFAOYSA-N
MW430.50 g/mol
LogP1.97
Rot. Bonds8

About 3-(7-oxabicyclo[4.1.0]heptan-3-yl)-1-[4-[3-(7-oxabicyclo[4.1.0]heptan-3-yl)-2-oxopropanoyl]-7-oxabicyclo[4.1.0]heptan-3-yl]propane-1,2-dione

3-(7-oxabicyclo[4.1.0]heptan-3-yl)-1-[4-[3-(7-oxabicyclo[4.1.0]heptan-3-yl)-2-oxopropanoyl]-7-oxabicyclo[4.1.0]heptan-3-yl]propane-1,2-dione (PubChem CID 20707299) has the molecular formula C24H30O7 and a molecular weight of 430.50 g/mol. Its IUPAC name is 3-(7-oxabicyclo[4.1.0]heptan-3-yl)-1-[4-[3-(7-oxabicyclo[4.1.0]heptan-3-yl)-2-oxopropanoyl]-7-oxabicyclo[4.1.0]heptan-3-yl]propane-1,2-dione.

Molecular Properties

Compound Name3-(7-oxabicyclo[4.1.0]heptan-3-yl)-1-[4-[3-(7-oxabicyclo[4.1.0]heptan-3-yl)-2-oxopropanoyl]-7-oxabicyclo[4.1.0]heptan-3-yl]propane-1,2-dione
PubChem CID20707299
Molecular FormulaC24H30O7
Molecular Weight430.50 g/mol
Exact Mass430.20
IUPAC Name3-(7-oxabicyclo[4.1.0]heptan-3-yl)-1-[4-[3-(7-oxabicyclo[4.1.0]heptan-3-yl)-2-oxopropanoyl]-7-oxabicyclo[4.1.0]heptan-3-yl]propane-1,2-dione
SMILESO=C(CC1CCC2OC2C1)C(=O)C1CC2OC2CC1C(=O)C(=O)CC1CCC2OC2C1
InChIInChI=1S/C24H30O7/c25-15(5-11-1-3-17-19(7-11)29-17)23(27)13-9-21-22(31-21)10-14(13)24(28)16(26)6-12-2-4-18-20(8-12)30-18/h11-14,17-22H,1-10H2
InChIKeyNGPOKUCROZWKEY-UHFFFAOYSA-N
XLogP1.97
TPSA105.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(Z)-2,3-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)but-2-enedioate
CID 19073318
1-(7-oxabicyclo[4.1.0]heptan-3-yl)pent-4-ene-2,3-dione
CID 129155339
1,2-bis(7-oxabicyclo[4.1.0]heptan-3-yl)ethanone
CID 54560266
[(1S,3R,6R)-7-oxabicyclo[4.1.0]heptan-3-yl] 2-[(1R,3R,6S)-7-oxabicyclo[4.1.0]heptan-3-yl]acetate
CID 125121560
cyclopentane;7-oxabicyclo[4.1.0]heptan-3-ylmethanol
CID 21219626
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-hydroxyacetate
CID 59330504
CID 45052171
CID 45052171
hydroxy-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-oxosilane
CID 4166920
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-[4-[7-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-7-oxoheptanoyl]-7-oxabicyclo[4.1.0]heptan-3-yl]-7-oxoheptanoate
CID 160970130
7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 22006008
2-(7-oxabicyclo[4.1.0]heptan-3-ylmethylamino)prop-2-enoic acid
CID 87626588
bis[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl] hexanedioate
CID 142748785

Frequently Asked Questions

What is the IUPAC name of 3-(7-oxabicyclo[4.1.0]heptan-3-yl)-1-[4-[3-(7-oxabicyclo[4.1.0]heptan-3-yl)-2-oxopropanoyl]-7-oxabicyclo[4.1.0]heptan-3-yl]propane-1,2-dione?
The IUPAC name of 3-(7-oxabicyclo[4.1.0]heptan-3-yl)-1-[4-[3-(7-oxabicyclo[4.1.0]heptan-3-yl)-2-oxopropanoyl]-7-oxabicyclo[4.1.0]heptan-3-yl]propane-1,2-dione (CID 20707299) is 3-(7-oxabicyclo[4.1.0]heptan-3-yl)-1-[4-[3-(7-oxabicyclo[4.1.0]heptan-3-yl)-2-oxopropanoyl]-7-oxabicyclo[4.1.0]heptan-3-yl]propane-1,2-dione.
What is the SMILES notation for 3-(7-oxabicyclo[4.1.0]heptan-3-yl)-1-[4-[3-(7-oxabicyclo[4.1.0]heptan-3-yl)-2-oxopropanoyl]-7-oxabicyclo[4.1.0]heptan-3-yl]propane-1,2-dione?
The canonical SMILES for 3-(7-oxabicyclo[4.1.0]heptan-3-yl)-1-[4-[3-(7-oxabicyclo[4.1.0]heptan-3-yl)-2-oxopropanoyl]-7-oxabicyclo[4.1.0]heptan-3-yl]propane-1,2-dione is O=C(CC1CCC2OC2C1)C(=O)C1CC2OC2CC1C(=O)C(=O)CC1CCC2OC2C1.
What is the InChIKey of 3-(7-oxabicyclo[4.1.0]heptan-3-yl)-1-[4-[3-(7-oxabicyclo[4.1.0]heptan-3-yl)-2-oxopropanoyl]-7-oxabicyclo[4.1.0]heptan-3-yl]propane-1,2-dione?
The InChIKey is NGPOKUCROZWKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O7/c25-15(5-11-1-3-17-19(7-11)29-17)23(27)13-9-21-22(31-21)10-14(13)24(28)16(26)6-12-2-4-18-20(8-12)30-18/h11-14,17-22H,1-10H2.
What are the key properties of 3-(7-oxabicyclo[4.1.0]heptan-3-yl)-1-[4-[3-(7-oxabicyclo[4.1.0]heptan-3-yl)-2-oxopropanoyl]-7-oxabicyclo[4.1.0]heptan-3-yl]propane-1,2-dione?
3-(7-oxabicyclo[4.1.0]heptan-3-yl)-1-[4-[3-(7-oxabicyclo[4.1.0]heptan-3-yl)-2-oxopropanoyl]-7-oxabicyclo[4.1.0]heptan-3-yl]propane-1,2-dione has a molecular weight of 430.50 g/mol, XLogP of 1.97, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-oxabicyclo[4.1.0]heptan-3-yl)-1-[4-[3-(7-oxabicyclo[4.1.0]heptan-3-yl)-2-oxopropanoyl]-7-oxabicyclo[4.1.0]heptan-3-yl]propane-1,2-dione is sourced from PubChem (CID 20707299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).