3-(5-methyl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-2-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylene

C23H38 — CID 143370025

IUPAC3-(5-methyl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-2-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylene
SMILESCC1CCCC2CC(C3CCC4CCCC5CCC3C45)CC2C1
InChIInChI=1S/C23H38/c1-15-4-2-7-18-13-20(14-19(18)12-15)21-10-8-16-5-3-6-17-9-11-22(21)23(16)17/h15-23H,2-14H2,1H3
InChIKeyBWNMYDXEIXXWGS-UHFFFAOYSA-N
MW314.56 g/mol
LogP6.69
Rot. Bonds1

About 3-(5-methyl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-2-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylene

3-(5-methyl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-2-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylene (PubChem CID 143370025) has the molecular formula C23H38 and a molecular weight of 314.56 g/mol. Its IUPAC name is 3-(5-methyl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-2-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylene.

Molecular Properties

Compound Name3-(5-methyl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-2-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylene
PubChem CID143370025
Molecular FormulaC23H38
Molecular Weight314.56 g/mol
Exact Mass314.30
IUPAC Name3-(5-methyl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-2-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylene
SMILESCC1CCCC2CC(C3CCC4CCCC5CCC3C45)CC2C1
InChIInChI=1S/C23H38/c1-15-4-2-7-18-13-20(14-19(18)12-15)21-10-8-16-5-3-6-17-9-11-22(21)23(16)17/h15-23H,2-14H2,1H3
InChIKeyBWNMYDXEIXXWGS-UHFFFAOYSA-N
XLogP6.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.56
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 3-(5-methyl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-2-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-2-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylene?
The IUPAC name of 3-(5-methyl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-2-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylene (CID 143370025) is 3-(5-methyl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-2-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylene.
What is the SMILES notation for 3-(5-methyl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-2-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylene?
The canonical SMILES for 3-(5-methyl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-2-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylene is CC1CCCC2CC(C3CCC4CCCC5CCC3C45)CC2C1.
What is the InChIKey of 3-(5-methyl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-2-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylene?
The InChIKey is BWNMYDXEIXXWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38/c1-15-4-2-7-18-13-20(14-19(18)12-15)21-10-8-16-5-3-6-17-9-11-22(21)23(16)17/h15-23H,2-14H2,1H3.
What are the key properties of 3-(5-methyl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-2-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylene?
3-(5-methyl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-2-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylene has a molecular weight of 314.56 g/mol, XLogP of 6.69, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-2-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylene is sourced from PubChem (CID 143370025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).