3-(2',6',10',28'-tetramethyl-9'-propan-2-ylspiro[1,3-dioxolane-2,25'-tetracyclo[16.12.0.05,14.022,27]triacontane]-4-yl)propan-1-ol

C42H76O3 — CID 70807827

IUPAC3-(2',6',10',28'-tetramethyl-9'-propan-2-ylspiro[1,3-dioxolane-2,25'-tetracyclo[16.12.0.05,14.022,27]triacontane]-4-yl)propan-1-ol
SMILESCC(C)C1CCC(C)C2CCC(C)C3CCC(C)C4CC5(CCC4CCCC3CCCC2CCCC1C)OCC(CCCO)O5
InChIInChI=1S/C42H76O3/c1-29(2)38-21-18-31(4)39-22-19-32(5)40-23-20-33(6)41-27-42(44-28-37(45-42)17-10-26-43)25-24-36(41)16-9-15-35(40)14-8-13-34(39)12-7-11-30(38)3/h29-41,43H,7-28H2,1-6H3
InChIKeyJQSWTVZLDRZVHX-UHFFFAOYSA-N
MW629.07 g/mol
LogP11.46
Rot. Bonds4

About 3-(2',6',10',28'-tetramethyl-9'-propan-2-ylspiro[1,3-dioxolane-2,25'-tetracyclo[16.12.0.05,14.022,27]triacontane]-4-yl)propan-1-ol

3-(2',6',10',28'-tetramethyl-9'-propan-2-ylspiro[1,3-dioxolane-2,25'-tetracyclo[16.12.0.05,14.022,27]triacontane]-4-yl)propan-1-ol (PubChem CID 70807827) has the molecular formula C42H76O3 and a molecular weight of 629.07 g/mol. Its IUPAC name is 3-(2',6',10',28'-tetramethyl-9'-propan-2-ylspiro[1,3-dioxolane-2,25'-tetracyclo[16.12.0.05,14.022,27]triacontane]-4-yl)propan-1-ol.

Molecular Properties

Compound Name3-(2',6',10',28'-tetramethyl-9'-propan-2-ylspiro[1,3-dioxolane-2,25'-tetracyclo[16.12.0.05,14.022,27]triacontane]-4-yl)propan-1-ol
PubChem CID70807827
Molecular FormulaC42H76O3
Molecular Weight629.07 g/mol
Exact Mass628.58
IUPAC Name3-(2',6',10',28'-tetramethyl-9'-propan-2-ylspiro[1,3-dioxolane-2,25'-tetracyclo[16.12.0.05,14.022,27]triacontane]-4-yl)propan-1-ol
SMILESCC(C)C1CCC(C)C2CCC(C)C3CCC(C)C4CC5(CCC4CCCC3CCCC2CCCC1C)OCC(CCCO)O5
InChIInChI=1S/C42H76O3/c1-29(2)38-21-18-31(4)39-22-19-32(5)40-23-20-33(6)41-27-42(44-28-37(45-42)17-10-26-43)25-24-36(41)16-9-15-35(40)14-8-13-34(39)12-7-11-30(38)3/h29-41,43H,7-28H2,1-6H3
InChIKeyJQSWTVZLDRZVHX-UHFFFAOYSA-N
XLogP11.46
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.07
LogP ≤ 511.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(2',6',10',28'-tetramethyl-9'-propan-2-ylspiro[1,3-dioxolane-2,25'-tetracyclo[16.12.0.05,14.022,27]triacontane]-4-yl)propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2',6',10',28'-tetramethyl-9'-propan-2-ylspiro[1,3-dioxolane-2,25'-tetracyclo[16.12.0.05,14.022,27]triacontane]-4-yl)propan-1-ol?
The IUPAC name of 3-(2',6',10',28'-tetramethyl-9'-propan-2-ylspiro[1,3-dioxolane-2,25'-tetracyclo[16.12.0.05,14.022,27]triacontane]-4-yl)propan-1-ol (CID 70807827) is 3-(2',6',10',28'-tetramethyl-9'-propan-2-ylspiro[1,3-dioxolane-2,25'-tetracyclo[16.12.0.05,14.022,27]triacontane]-4-yl)propan-1-ol.
What is the SMILES notation for 3-(2',6',10',28'-tetramethyl-9'-propan-2-ylspiro[1,3-dioxolane-2,25'-tetracyclo[16.12.0.05,14.022,27]triacontane]-4-yl)propan-1-ol?
The canonical SMILES for 3-(2',6',10',28'-tetramethyl-9'-propan-2-ylspiro[1,3-dioxolane-2,25'-tetracyclo[16.12.0.05,14.022,27]triacontane]-4-yl)propan-1-ol is CC(C)C1CCC(C)C2CCC(C)C3CCC(C)C4CC5(CCC4CCCC3CCCC2CCCC1C)OCC(CCCO)O5.
What is the InChIKey of 3-(2',6',10',28'-tetramethyl-9'-propan-2-ylspiro[1,3-dioxolane-2,25'-tetracyclo[16.12.0.05,14.022,27]triacontane]-4-yl)propan-1-ol?
The InChIKey is JQSWTVZLDRZVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H76O3/c1-29(2)38-21-18-31(4)39-22-19-32(5)40-23-20-33(6)41-27-42(44-28-37(45-42)17-10-26-43)25-24-36(41)16-9-15-35(40)14-8-13-34(39)12-7-11-30(38)3/h29-41,43H,7-28H2,1-6H3.
What are the key properties of 3-(2',6',10',28'-tetramethyl-9'-propan-2-ylspiro[1,3-dioxolane-2,25'-tetracyclo[16.12.0.05,14.022,27]triacontane]-4-yl)propan-1-ol?
3-(2',6',10',28'-tetramethyl-9'-propan-2-ylspiro[1,3-dioxolane-2,25'-tetracyclo[16.12.0.05,14.022,27]triacontane]-4-yl)propan-1-ol has a molecular weight of 629.07 g/mol, XLogP of 11.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2',6',10',28'-tetramethyl-9'-propan-2-ylspiro[1,3-dioxolane-2,25'-tetracyclo[16.12.0.05,14.022,27]triacontane]-4-yl)propan-1-ol is sourced from PubChem (CID 70807827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).