7-[7-carbamoyl-8-(3-hydroxyoct-1-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]hept-5-enoic acid

C23H37NO6 — CID 70607834

IUPAC7-[7-carbamoyl-8-(3-hydroxyoct-1-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]hept-5-enoic acid
SMILESCCCCCC(O)C=CC1C(C(N)=O)CC2(OCCO2)C1CC=CCCCC(=O)O
InChIInChI=1S/C23H37NO6/c1-2-3-6-9-17(25)12-13-18-19(22(24)28)16-23(29-14-15-30-23)20(18)10-7-4-5-8-11-21(26)27/h4,7,12-13,17-20,25H,2-3,5-6,8-11,14-16H2,1H3,(H2,24,28)(H,26,27)
InChIKeySLSFMQMJTQRARR-UHFFFAOYSA-N
MW423.55 g/mol
LogP3.17
Rot. Bonds13

About 7-[7-carbamoyl-8-(3-hydroxyoct-1-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]hept-5-enoic acid

7-[7-carbamoyl-8-(3-hydroxyoct-1-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]hept-5-enoic acid (PubChem CID 70607834) has the molecular formula C23H37NO6 and a molecular weight of 423.55 g/mol. Its IUPAC name is 7-[7-carbamoyl-8-(3-hydroxyoct-1-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[7-carbamoyl-8-(3-hydroxyoct-1-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]hept-5-enoic acid
PubChem CID70607834
Molecular FormulaC23H37NO6
Molecular Weight423.55 g/mol
Exact Mass423.26
IUPAC Name7-[7-carbamoyl-8-(3-hydroxyoct-1-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]hept-5-enoic acid
SMILESCCCCCC(O)C=CC1C(C(N)=O)CC2(OCCO2)C1CC=CCCCC(=O)O
InChIInChI=1S/C23H37NO6/c1-2-3-6-9-17(25)12-13-18-19(22(24)28)16-23(29-14-15-30-23)20(18)10-7-4-5-8-11-21(26)27/h4,7,12-13,17-20,25H,2-3,5-6,8-11,14-16H2,1H3,(H2,24,28)(H,26,27)
InChIKeySLSFMQMJTQRARR-UHFFFAOYSA-N
XLogP3.17
TPSA119.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.55
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 134688226
(Z)-7-[(1S,2S,3R,4R)-3-[(E)-3-hydroxyoct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70579205
(E)-7-[(1S,2R,3R,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 171042160
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 67853576
(E)-7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 22795415
(E)-7-[(1R,2R,3S,5S)-3,5-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 133126547
(Z)-7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 10522105
(Z)-7-[(1S,2S,3R,5R)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 139593376
7-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]hept-5-enoic acid
CID 54213053
7-[6-(3-hydroxyoct-1-enyl)-2,3-diazabicyclo[2.2.1]hept-2-en-5-yl]hept-5-enoic acid
CID 54461377
(Z)-7-[(1S,2S,3R,4R)-3-[(E)-3-hydroxyoct-1-enyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70468629
(Z)-8-[6-[(E,3R)-3-hydroxyoct-1-enyl]-2,3-diazabicyclo[2.2.1]heptan-5-yl]oct-6-enoic acid
CID 134985440

Frequently Asked Questions

What is the IUPAC name of 7-[7-carbamoyl-8-(3-hydroxyoct-1-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]hept-5-enoic acid?
The IUPAC name of 7-[7-carbamoyl-8-(3-hydroxyoct-1-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]hept-5-enoic acid (CID 70607834) is 7-[7-carbamoyl-8-(3-hydroxyoct-1-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]hept-5-enoic acid.
What is the SMILES notation for 7-[7-carbamoyl-8-(3-hydroxyoct-1-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]hept-5-enoic acid?
The canonical SMILES for 7-[7-carbamoyl-8-(3-hydroxyoct-1-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]hept-5-enoic acid is CCCCCC(O)C=CC1C(C(N)=O)CC2(OCCO2)C1CC=CCCCC(=O)O.
What is the InChIKey of 7-[7-carbamoyl-8-(3-hydroxyoct-1-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]hept-5-enoic acid?
The InChIKey is SLSFMQMJTQRARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37NO6/c1-2-3-6-9-17(25)12-13-18-19(22(24)28)16-23(29-14-15-30-23)20(18)10-7-4-5-8-11-21(26)27/h4,7,12-13,17-20,25H,2-3,5-6,8-11,14-16H2,1H3,(H2,24,28)(H,26,27).
What are the key properties of 7-[7-carbamoyl-8-(3-hydroxyoct-1-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]hept-5-enoic acid?
7-[7-carbamoyl-8-(3-hydroxyoct-1-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]hept-5-enoic acid has a molecular weight of 423.55 g/mol, XLogP of 3.17, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[7-carbamoyl-8-(3-hydroxyoct-1-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]hept-5-enoic acid is sourced from PubChem (CID 70607834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).