CID 88987283

C17H28BNO4 — CID 88987283

IUPAC—
SMILES[B]N(CCCCCCCC)[C@@H]1C=C2COCO[C@@H]2C2OCOC21
InChIInChI=1S/C17H28BNO4/c1-2-3-4-5-6-7-8-19(18)14-9-13-10-20-11-21-15(13)17-16(14)22-12-23-17/h9,14-17H,2-8,10-12H2,1H3/t14-,15+,16?,17?/m1/s1
InChIKeyUMOOKNLKCUXLJY-XNIRIUNOSA-N
MW321.23 g/mol
LogP2.16
Rot. Bonds8

About CID 88987283

CID 88987283 (PubChem CID 88987283) has the molecular formula C17H28BNO4 and a molecular weight of 321.23 g/mol.

Molecular Properties

Compound NameCID 88987283
PubChem CID88987283
Molecular FormulaC17H28BNO4
Molecular Weight321.23 g/mol
Exact Mass321.21
IUPAC Name—
SMILES[B]N(CCCCCCCC)[C@@H]1C=C2COCO[C@@H]2C2OCOC21
InChIInChI=1S/C17H28BNO4/c1-2-3-4-5-6-7-8-19(18)14-9-13-10-20-11-21-15(13)17-16(14)22-12-23-17/h9,14-17H,2-8,10-12H2,1H3/t14-,15+,16?,17?/m1/s1
InChIKeyUMOOKNLKCUXLJY-XNIRIUNOSA-N
XLogP2.16
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.23
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(3aS,4R,9aS)-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-yl]-N-octylcarbamate
CID 59459595
(3aS,4R,9aS)-2,2,8,8-tetramethyl-N-octyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-amine
CID 59459603
(3aR,4R,9aS)-2,2,8,8-tetramethyl-N-octyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-amine
CID 68099151
tert-butyl N-[(3aR,4R,9aS)-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-yl]-N-octylcarbamate
CID 68099152
(4R,9aS)-2,2,8,8-tetramethyl-N-octyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-amine
CID 68099219
tert-butyl N-[(4R,9aS)-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-yl]-N-octylcarbamate
CID 68099229
tert-butyl N-[(4R,9aS,9bS)-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-yl]-N-octylcarbamate
CID 164082937

Frequently Asked Questions

What is the IUPAC name of CID 88987283?
The IUPAC name of CID 88987283 (CID 88987283) is not available.
What is the SMILES notation for CID 88987283?
The canonical SMILES for CID 88987283 is [B]N(CCCCCCCC)[C@@H]1C=C2COCO[C@@H]2C2OCOC21.
What is the InChIKey of CID 88987283?
The InChIKey is UMOOKNLKCUXLJY-XNIRIUNOSA-N. The full InChI is InChI=1S/C17H28BNO4/c1-2-3-4-5-6-7-8-19(18)14-9-13-10-20-11-21-15(13)17-16(14)22-12-23-17/h9,14-17H,2-8,10-12H2,1H3/t14-,15+,16?,17?/m1/s1.
What are the key properties of CID 88987283?
CID 88987283 has a molecular weight of 321.23 g/mol, XLogP of 2.16, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88987283 is sourced from PubChem (CID 88987283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).