benzyl N-[1-[8-(oxan-4-yl)-1,4-dioxaspiro[4.5]decan-8-yl]propyl]carbamate

C24H35NO5 — CID 58380830

IUPACbenzyl N-[1-[8-(oxan-4-yl)-1,4-dioxaspiro[4.5]decan-8-yl]propyl]carbamate
SMILESCCC(C1(CCC2(CC1)OCCO2)C3CCOCC3)NC(=O)OCC4=CC=CC=C4
InChIInChI=1S/C24H35NO5/c1-2-21(25-22(26)28-18-19-6-4-3-5-7-19)23(20-8-14-27-15-9-20)10-12-24(13-11-23)29-16-17-30-24/h3-7,20-21H,2,8-18H2,1H3,(H,25,26)
InChIKeyMLBNEHCDIKKGAL-UHFFFAOYSA-N
MW417.50 g/mol
LogP3.80
Rot. Bonds7

About benzyl N-[1-[8-(oxan-4-yl)-1,4-dioxaspiro[4.5]decan-8-yl]propyl]carbamate

benzyl N-[1-[8-(oxan-4-yl)-1,4-dioxaspiro[4.5]decan-8-yl]propyl]carbamate (PubChem CID 58380830) has the molecular formula C24H35NO5 and a molecular weight of 417.50 g/mol. Its IUPAC name is benzyl N-[1-[8-(oxan-4-yl)-1,4-dioxaspiro[4.5]decan-8-yl]propyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[8-(oxan-4-yl)-1,4-dioxaspiro[4.5]decan-8-yl]propyl]carbamate
PubChem CID58380830
Molecular FormulaC24H35NO5
Molecular Weight417.50 g/mol
Exact Mass417.25
IUPAC Namebenzyl N-[1-[8-(oxan-4-yl)-1,4-dioxaspiro[4.5]decan-8-yl]propyl]carbamate
SMILESCCC(C1(CCC2(CC1)OCCO2)C3CCOCC3)NC(=O)OCC4=CC=CC=C4
InChIInChI=1S/C24H35NO5/c1-2-21(25-22(26)28-18-19-6-4-3-5-7-19)23(20-8-14-27-15-9-20)10-12-24(13-11-23)29-16-17-30-24/h3-7,20-21H,2,8-18H2,1H3,(H,25,26)
InChIKeyMLBNEHCDIKKGAL-UHFFFAOYSA-N
XLogP3.80
TPSA66.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity540

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl N-[1-[8-(oxan-4-yl)-1,4-dioxaspiro[4.5]decan-8-yl]propyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[8-(oxan-4-yl)-1,4-dioxaspiro[4.5]decan-8-yl]propyl]carbamate?
The IUPAC name of benzyl N-[1-[8-(oxan-4-yl)-1,4-dioxaspiro[4.5]decan-8-yl]propyl]carbamate (CID 58380830) is benzyl N-[1-[8-(oxan-4-yl)-1,4-dioxaspiro[4.5]decan-8-yl]propyl]carbamate.
What is the SMILES notation for benzyl N-[1-[8-(oxan-4-yl)-1,4-dioxaspiro[4.5]decan-8-yl]propyl]carbamate?
The canonical SMILES for benzyl N-[1-[8-(oxan-4-yl)-1,4-dioxaspiro[4.5]decan-8-yl]propyl]carbamate is CCC(C1(CCC2(CC1)OCCO2)C3CCOCC3)NC(=O)OCC4=CC=CC=C4.
What is the InChIKey of benzyl N-[1-[8-(oxan-4-yl)-1,4-dioxaspiro[4.5]decan-8-yl]propyl]carbamate?
The InChIKey is MLBNEHCDIKKGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO5/c1-2-21(25-22(26)28-18-19-6-4-3-5-7-19)23(20-8-14-27-15-9-20)10-12-24(13-11-23)29-16-17-30-24/h3-7,20-21H,2,8-18H2,1H3,(H,25,26).
What are the key properties of benzyl N-[1-[8-(oxan-4-yl)-1,4-dioxaspiro[4.5]decan-8-yl]propyl]carbamate?
benzyl N-[1-[8-(oxan-4-yl)-1,4-dioxaspiro[4.5]decan-8-yl]propyl]carbamate has a molecular weight of 417.50 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[8-(oxan-4-yl)-1,4-dioxaspiro[4.5]decan-8-yl]propyl]carbamate is sourced from PubChem (CID 58380830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).