7a-methyl-1-[5-(2,2,4-trimethyl-1,3-dioxolan-4-yl)pentan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol

C21H38O3 — CID 14180908

IUPAC7a-methyl-1-[5-(2,2,4-trimethyl-1,3-dioxolan-4-yl)pentan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
SMILESCC(CCCC1(C)COC(C)(C)O1)C1CCC2C(O)CCCC12C
InChIInChI=1S/C21H38O3/c1-15(8-6-12-20(4)14-23-19(2,3)24-20)16-10-11-17-18(22)9-7-13-21(16,17)5/h15-18,22H,6-14H2,1-5H3
InChIKeyDMYZYXWVQLVNNA-UHFFFAOYSA-N
MW338.53 g/mol
LogP4.91
Rot. Bonds5

About 7a-methyl-1-[5-(2,2,4-trimethyl-1,3-dioxolan-4-yl)pentan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol

7a-methyl-1-[5-(2,2,4-trimethyl-1,3-dioxolan-4-yl)pentan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol (PubChem CID 14180908) has the molecular formula C21H38O3 and a molecular weight of 338.53 g/mol. Its IUPAC name is 7a-methyl-1-[5-(2,2,4-trimethyl-1,3-dioxolan-4-yl)pentan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol.

Molecular Properties

Compound Name7a-methyl-1-[5-(2,2,4-trimethyl-1,3-dioxolan-4-yl)pentan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
PubChem CID14180908
Molecular FormulaC21H38O3
Molecular Weight338.53 g/mol
Exact Mass338.28
IUPAC Name7a-methyl-1-[5-(2,2,4-trimethyl-1,3-dioxolan-4-yl)pentan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
SMILESCC(CCCC1(C)COC(C)(C)O1)C1CCC2C(O)CCCC12C
InChIInChI=1S/C21H38O3/c1-15(8-6-12-20(4)14-23-19(2,3)24-20)16-10-11-17-18(22)9-7-13-21(16,17)5/h15-18,22H,6-14H2,1-5H3
InChIKeyDMYZYXWVQLVNNA-UHFFFAOYSA-N
XLogP4.91
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.53
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7a-methyl-1-[5-(2,2,4-trimethyl-1,3-dioxolan-4-yl)pentan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7a-methyl-1-[5-(2,2,4-trimethyl-1,3-dioxolan-4-yl)pentan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The IUPAC name of 7a-methyl-1-[5-(2,2,4-trimethyl-1,3-dioxolan-4-yl)pentan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol (CID 14180908) is 7a-methyl-1-[5-(2,2,4-trimethyl-1,3-dioxolan-4-yl)pentan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol.
What is the SMILES notation for 7a-methyl-1-[5-(2,2,4-trimethyl-1,3-dioxolan-4-yl)pentan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The canonical SMILES for 7a-methyl-1-[5-(2,2,4-trimethyl-1,3-dioxolan-4-yl)pentan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol is CC(CCCC1(C)COC(C)(C)O1)C1CCC2C(O)CCCC12C.
What is the InChIKey of 7a-methyl-1-[5-(2,2,4-trimethyl-1,3-dioxolan-4-yl)pentan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The InChIKey is DMYZYXWVQLVNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O3/c1-15(8-6-12-20(4)14-23-19(2,3)24-20)16-10-11-17-18(22)9-7-13-21(16,17)5/h15-18,22H,6-14H2,1-5H3.
What are the key properties of 7a-methyl-1-[5-(2,2,4-trimethyl-1,3-dioxolan-4-yl)pentan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
7a-methyl-1-[5-(2,2,4-trimethyl-1,3-dioxolan-4-yl)pentan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol has a molecular weight of 338.53 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-methyl-1-[5-(2,2,4-trimethyl-1,3-dioxolan-4-yl)pentan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol is sourced from PubChem (CID 14180908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).