N-[(8R,9S)-9-(1,3-benzodioxol-5-yl)-7,7-dimethyl-1,4-dioxaspiro[4.5]decan-8-yl]benzamide

C24H27NO5 — CID 7348526

IUPACN-[(8R,9S)-9-(1,3-benzodioxol-5-yl)-7,7-dimethyl-1,4-dioxaspiro[4.5]decan-8-yl]benzamide
SMILESCC1(C)CC2(C[C@@H](c3ccc4c(c3)OCO4)[C@H]1NC(=O)c1ccccc1)OCCO2
InChIInChI=1S/C24H27NO5/c1-23(2)14-24(29-10-11-30-24)13-18(17-8-9-19-20(12-17)28-15-27-19)21(23)25-22(26)16-6-4-3-5-7-16/h3-9,12,18,21H,10-11,13-15H2,1-2H3,(H,25,26)/t18-,21+/m0/s1
InChIKeyHYSLVPQXCXVRJW-GHTZIAJQSA-N
MW409.48 g/mol
LogP3.86
Rot. Bonds3

About N-[(8R,9S)-9-(1,3-benzodioxol-5-yl)-7,7-dimethyl-1,4-dioxaspiro[4.5]decan-8-yl]benzamide

N-[(8R,9S)-9-(1,3-benzodioxol-5-yl)-7,7-dimethyl-1,4-dioxaspiro[4.5]decan-8-yl]benzamide (PubChem CID 7348526) has the molecular formula C24H27NO5 and a molecular weight of 409.48 g/mol. Its IUPAC name is N-[(8R,9S)-9-(1,3-benzodioxol-5-yl)-7,7-dimethyl-1,4-dioxaspiro[4.5]decan-8-yl]benzamide.

Molecular Properties

Compound NameN-[(8R,9S)-9-(1,3-benzodioxol-5-yl)-7,7-dimethyl-1,4-dioxaspiro[4.5]decan-8-yl]benzamide
PubChem CID7348526
Molecular FormulaC24H27NO5
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC NameN-[(8R,9S)-9-(1,3-benzodioxol-5-yl)-7,7-dimethyl-1,4-dioxaspiro[4.5]decan-8-yl]benzamide
SMILESCC1(C)CC2(C[C@@H](c3ccc4c(c3)OCO4)[C@H]1NC(=O)c1ccccc1)OCCO2
InChIInChI=1S/C24H27NO5/c1-23(2)14-24(29-10-11-30-24)13-18(17-8-9-19-20(12-17)28-15-27-19)21(23)25-22(26)16-6-4-3-5-7-16/h3-9,12,18,21H,10-11,13-15H2,1-2H3,(H,25,26)/t18-,21+/m0/s1
InChIKeyHYSLVPQXCXVRJW-GHTZIAJQSA-N
XLogP3.86
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[2-(1,3-benzodioxol-5-yl)-3,3-dimethylcyclobutyl]phenyl]acetamide
CID 175560279
9-(1,3-benzodioxol-5-yl)-8-nitro-7-(oxan-2-yloxy)-1,4-dioxaspiro[4.5]decane
CID 559268
N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]benzamide
CID 5416358
N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-1,3-benzodioxole-5-carboxamide
CID 4093721
N-[(3S)-5,5-dimethyloxolan-3-yl]benzamide
CID 11138618
[4-(1,3-benzodioxol-5-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone
CID 155511365
N-[(2S,3R)-2-(iodomethyl)-4,4-dimethyloxolan-3-yl]benzamide
CID 10991985
N-[(1S,4R,6R)-6-(1,3-benzodioxol-5-yl)-4-hydroxycyclohex-2-en-1-yl]acetamide
CID 101462622
dimethyl 6-(1,3-benzodioxol-5-yl)-2-methyl-3-phenyloxazinane-4,4-dicarboxylate
CID 122221499
(3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(3-carboxybenzoyl)pyrrolidine-3-carboxylic acid
CID 70787723
N-(1,3-benzodioxol-5-ylcarbamoyl)benzamide
CID 35142870
[(2R)-2-(1,3-benzodioxol-5-yl)-1,3-thiazolidin-3-yl]-phenylmethanone
CID 815703

Frequently Asked Questions

What is the IUPAC name of N-[(8R,9S)-9-(1,3-benzodioxol-5-yl)-7,7-dimethyl-1,4-dioxaspiro[4.5]decan-8-yl]benzamide?
The IUPAC name of N-[(8R,9S)-9-(1,3-benzodioxol-5-yl)-7,7-dimethyl-1,4-dioxaspiro[4.5]decan-8-yl]benzamide (CID 7348526) is N-[(8R,9S)-9-(1,3-benzodioxol-5-yl)-7,7-dimethyl-1,4-dioxaspiro[4.5]decan-8-yl]benzamide.
What is the SMILES notation for N-[(8R,9S)-9-(1,3-benzodioxol-5-yl)-7,7-dimethyl-1,4-dioxaspiro[4.5]decan-8-yl]benzamide?
The canonical SMILES for N-[(8R,9S)-9-(1,3-benzodioxol-5-yl)-7,7-dimethyl-1,4-dioxaspiro[4.5]decan-8-yl]benzamide is CC1(C)CC2(C[C@@H](c3ccc4c(c3)OCO4)[C@H]1NC(=O)c1ccccc1)OCCO2.
What is the InChIKey of N-[(8R,9S)-9-(1,3-benzodioxol-5-yl)-7,7-dimethyl-1,4-dioxaspiro[4.5]decan-8-yl]benzamide?
The InChIKey is HYSLVPQXCXVRJW-GHTZIAJQSA-N. The full InChI is InChI=1S/C24H27NO5/c1-23(2)14-24(29-10-11-30-24)13-18(17-8-9-19-20(12-17)28-15-27-19)21(23)25-22(26)16-6-4-3-5-7-16/h3-9,12,18,21H,10-11,13-15H2,1-2H3,(H,25,26)/t18-,21+/m0/s1.
What are the key properties of N-[(8R,9S)-9-(1,3-benzodioxol-5-yl)-7,7-dimethyl-1,4-dioxaspiro[4.5]decan-8-yl]benzamide?
N-[(8R,9S)-9-(1,3-benzodioxol-5-yl)-7,7-dimethyl-1,4-dioxaspiro[4.5]decan-8-yl]benzamide has a molecular weight of 409.48 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(8R,9S)-9-(1,3-benzodioxol-5-yl)-7,7-dimethyl-1,4-dioxaspiro[4.5]decan-8-yl]benzamide is sourced from PubChem (CID 7348526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).