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(NC(=O)OCc1ccccc1)C1(C2CCOCC2)CCC2(CC1)OCCO2
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
MW417.55 g/mol
LogP4.42
Rot. Bonds6

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 417.55 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 Weight417.55 g/mol
Exact Mass417.25
IUPAC Namebenzyl N-[1-[8-(oxan-4-yl)-1,4-dioxaspiro[4.5]decan-8-yl]propyl]carbamate
SMILESCCC(NC(=O)OCc1ccccc1)C1(C2CCOCC2)CCC2(CC1)OCCO2
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
XLogP4.42
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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(NC(=O)OCc1ccccc1)C1(C2CCOCC2)CCC2(CC1)OCCO2.
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 417.55 g/mol, XLogP of 4.42, 6 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).