(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

C24H38O5 — CID 146205018

IUPAC(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
SMILESCC1CC2(O)CCCC(C(=O)OCC3COC4(O3)C(C)CC3CCCC4C3)(C1)C2
InChIInChI=1S/C24H38O5/c1-16-11-22(7-4-8-23(26,12-16)15-22)21(25)27-13-20-14-28-24(29-20)17(2)9-18-5-3-6-19(24)10-18/h16-20,26H,3-15H2,1-2H3
InChIKeyDXSWTDNZHPQZLY-UHFFFAOYSA-N
MW406.56 g/mol
LogP4.21
Rot. Bonds3

About (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

(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 (PubChem CID 146205018) has the molecular formula C24H38O5 and a molecular weight of 406.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146205018
Molecular FormulaC24H38O5
Molecular Weight406.56 g/mol
Exact Mass406.27
IUPAC Name(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
SMILESCC1CC2(O)CCCC(C(=O)OCC3COC4(O3)C(C)CC3CCCC4C3)(C1)C2
InChIInChI=1S/C24H38O5/c1-16-11-22(7-4-8-23(26,12-16)15-22)21(25)27-13-20-14-28-24(29-20)17(2)9-18-5-3-6-19(24)10-18/h16-20,26H,3-15H2,1-2H3
InChIKeyDXSWTDNZHPQZLY-UHFFFAOYSA-N
XLogP4.21
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1CC2(O)CCCC(C(=O)OCC3COC4(O3)C(C)CC3CCCC4C3)(C1)C2.
What is the InChIKey of (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?
The InChIKey is DXSWTDNZHPQZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O5/c1-16-11-22(7-4-8-23(26,12-16)15-22)21(25)27-13-20-14-28-24(29-20)17(2)9-18-5-3-6-19(24)10-18/h16-20,26H,3-15H2,1-2H3.
What are the key properties of (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?
(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 has a molecular weight of 406.56 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 146205018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).