[5-(hydroxymethyl)-1',3'-dimethylspiro[1,3-dioxolane-2,4'-bicyclo[3.3.1]nonane]-4-yl]methyl 3-methylbicyclo[3.3.1]nonane-1-carboxylate

C26H42O5 — CID 146204940

IUPAC[5-(hydroxymethyl)-1',3'-dimethylspiro[1,3-dioxolane-2,4'-bicyclo[3.3.1]nonane]-4-yl]methyl 3-methylbicyclo[3.3.1]nonane-1-carboxylate
SMILESCC1CC2CCCC(C(=O)OCC3OC4(OC3CO)C(C)CC3(C)CCCC4C3)(C1)C2
InChIInChI=1S/C26H42O5/c1-17-10-19-6-4-9-25(11-17,13-19)23(28)29-16-22-21(15-27)30-26(31-22)18(2)12-24(3)8-5-7-20(26)14-24/h17-22,27H,4-16H2,1-3H3
InChIKeyDYVKOUCNNQDKOZ-UHFFFAOYSA-N
MW434.62 g/mol
LogP4.84
Rot. Bonds4

About [5-(hydroxymethyl)-1',3'-dimethylspiro[1,3-dioxolane-2,4'-bicyclo[3.3.1]nonane]-4-yl]methyl 3-methylbicyclo[3.3.1]nonane-1-carboxylate

[5-(hydroxymethyl)-1',3'-dimethylspiro[1,3-dioxolane-2,4'-bicyclo[3.3.1]nonane]-4-yl]methyl 3-methylbicyclo[3.3.1]nonane-1-carboxylate (PubChem CID 146204940) has the molecular formula C26H42O5 and a molecular weight of 434.62 g/mol. Its IUPAC name is [5-(hydroxymethyl)-1',3'-dimethylspiro[1,3-dioxolane-2,4'-bicyclo[3.3.1]nonane]-4-yl]methyl 3-methylbicyclo[3.3.1]nonane-1-carboxylate.

Molecular Properties

Compound Name[5-(hydroxymethyl)-1',3'-dimethylspiro[1,3-dioxolane-2,4'-bicyclo[3.3.1]nonane]-4-yl]methyl 3-methylbicyclo[3.3.1]nonane-1-carboxylate
PubChem CID146204940
Molecular FormulaC26H42O5
Molecular Weight434.62 g/mol
Exact Mass434.30
IUPAC Name[5-(hydroxymethyl)-1',3'-dimethylspiro[1,3-dioxolane-2,4'-bicyclo[3.3.1]nonane]-4-yl]methyl 3-methylbicyclo[3.3.1]nonane-1-carboxylate
SMILESCC1CC2CCCC(C(=O)OCC3OC4(OC3CO)C(C)CC3(C)CCCC4C3)(C1)C2
InChIInChI=1S/C26H42O5/c1-17-10-19-6-4-9-25(11-17,13-19)23(28)29-16-22-21(15-27)30-26(31-22)18(2)12-24(3)8-5-7-20(26)14-24/h17-22,27H,4-16H2,1-3H3
InChIKeyDYVKOUCNNQDKOZ-UHFFFAOYSA-N
XLogP4.84
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.62
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-bicyclo[3.3.1]nonanyl)-5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dioxolan-4-yl]methyl 3-methylbicyclo[3.3.1]nonane-3-carboxylate
CID 134319230
[5-[(7-methylbicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]-2-(1-methyl-3-bicyclo[3.3.1]nonanyl)-1,3-dioxan-5-yl]methyl 3-methylbicyclo[3.3.1]nonane-1-carboxylate
CID 146177863
(3'-methylspiro[1,3-dioxolane-2,2'-bicyclo[3.3.1]nonane]-4-yl)methyl 5-hydroxy-3-methylbicyclo[3.3.1]nonane-1-carboxylate
CID 146205018
3-[4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]-5-[[3-methyl-7-(2-methylprop-2-enoyloxy)bicyclo[3.3.1]nonane-1-carbonyl]oxymethyl]-1,3-dioxolan-2-yl]bicyclo[3.3.1]nonane-1-carboxylic acid
CID 170151713
(3'-methylspiro[1,3-dioxane-2,2'-bicyclo[3.3.1]nonane]-5-yl)methyl 3-methyl-4-oxobicyclo[3.3.1]nonane-1-carboxylate
CID 146204936
ethane;[5-[(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,2'-adamantane]-4-yl]methyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate
CID 163599314
6-[oxido(trifluoromethylsulfanyl)amino]hexyl 3-methylbicyclo[3.3.1]nonane-1-carboxylate
CID 170154182
[2-(3-bicyclo[3.3.1]nonanyl)-5-[[3-(5,5,6,6-tetrafluoro-1,3-dioxepan-2-yl)bicyclo[3.3.1]nonane-1-carbonyl]oxymethyl]-1,3-dioxolan-4-yl]methyl 6-hydroxy-3-(5,5,6,6-tetrafluoro-1,3-dioxepan-2-yl)bicyclo[3.3.1]nonane-1-carboxylate
CID 155152352
2-[[3-[5-(adamantane-1-carbonyloxymethyl)-5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dioxan-2-yl]-1-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 130410005
[2-(3-bicyclo[3.3.1]nonanyl)-1,3-dioxolan-4-yl]methyl 3-(5,5,6,6-tetrafluoro-1,3-dioxepan-2-yl)bicyclo[3.3.1]nonane-1-carboxylate
CID 134312681
methyl 3-ethylbicyclo[3.3.1]nonane-1-carboxylate
CID 123912108
[(3'S,4S,5S)-5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl adamantane-1-carboxylate
CID 167712308

Frequently Asked Questions

What is the IUPAC name of [5-(hydroxymethyl)-1',3'-dimethylspiro[1,3-dioxolane-2,4'-bicyclo[3.3.1]nonane]-4-yl]methyl 3-methylbicyclo[3.3.1]nonane-1-carboxylate?
The IUPAC name of [5-(hydroxymethyl)-1',3'-dimethylspiro[1,3-dioxolane-2,4'-bicyclo[3.3.1]nonane]-4-yl]methyl 3-methylbicyclo[3.3.1]nonane-1-carboxylate (CID 146204940) is [5-(hydroxymethyl)-1',3'-dimethylspiro[1,3-dioxolane-2,4'-bicyclo[3.3.1]nonane]-4-yl]methyl 3-methylbicyclo[3.3.1]nonane-1-carboxylate.
What is the SMILES notation for [5-(hydroxymethyl)-1',3'-dimethylspiro[1,3-dioxolane-2,4'-bicyclo[3.3.1]nonane]-4-yl]methyl 3-methylbicyclo[3.3.1]nonane-1-carboxylate?
The canonical SMILES for [5-(hydroxymethyl)-1',3'-dimethylspiro[1,3-dioxolane-2,4'-bicyclo[3.3.1]nonane]-4-yl]methyl 3-methylbicyclo[3.3.1]nonane-1-carboxylate is CC1CC2CCCC(C(=O)OCC3OC4(OC3CO)C(C)CC3(C)CCCC4C3)(C1)C2.
What is the InChIKey of [5-(hydroxymethyl)-1',3'-dimethylspiro[1,3-dioxolane-2,4'-bicyclo[3.3.1]nonane]-4-yl]methyl 3-methylbicyclo[3.3.1]nonane-1-carboxylate?
The InChIKey is DYVKOUCNNQDKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O5/c1-17-10-19-6-4-9-25(11-17,13-19)23(28)29-16-22-21(15-27)30-26(31-22)18(2)12-24(3)8-5-7-20(26)14-24/h17-22,27H,4-16H2,1-3H3.
What are the key properties of [5-(hydroxymethyl)-1',3'-dimethylspiro[1,3-dioxolane-2,4'-bicyclo[3.3.1]nonane]-4-yl]methyl 3-methylbicyclo[3.3.1]nonane-1-carboxylate?
[5-(hydroxymethyl)-1',3'-dimethylspiro[1,3-dioxolane-2,4'-bicyclo[3.3.1]nonane]-4-yl]methyl 3-methylbicyclo[3.3.1]nonane-1-carboxylate has a molecular weight of 434.62 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(hydroxymethyl)-1',3'-dimethylspiro[1,3-dioxolane-2,4'-bicyclo[3.3.1]nonane]-4-yl]methyl 3-methylbicyclo[3.3.1]nonane-1-carboxylate is sourced from PubChem (CID 146204940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).