3,3-didecoxy-2,4-diphenyltricyclo[3.3.0.02,4]octane

C40H60O2 — CID 102048100

IUPAC3,3-didecoxy-2,4-diphenyltricyclo[3.3.0.02,4]octane
SMILESCCCCCCCCCCOC1(OCCCCCCCCCC)C2(c3ccccc3)C3CCCC3C12c1ccccc1
InChIInChI=1S/C40H60O2/c1-3-5-7-9-11-13-15-23-32-41-40(42-33-24-16-14-12-10-8-6-4-2)38(34-26-19-17-20-27-34)36-30-25-31-37(36)39(38,40)35-28-21-18-22-29-35/h17-22,26-29,36-37H,3-16,23-25,30-33H2,1-2H3
InChIKeyMDHRPMWRJRLTFA-UHFFFAOYSA-N
MW572.92 g/mol
LogP11.32
Rot. Bonds22

About 3,3-didecoxy-2,4-diphenyltricyclo[3.3.0.02,4]octane

3,3-didecoxy-2,4-diphenyltricyclo[3.3.0.02,4]octane (PubChem CID 102048100) has the molecular formula C40H60O2 and a molecular weight of 572.92 g/mol. Its IUPAC name is 3,3-didecoxy-2,4-diphenyltricyclo[3.3.0.02,4]octane.

Molecular Properties

Compound Name3,3-didecoxy-2,4-diphenyltricyclo[3.3.0.02,4]octane
PubChem CID102048100
Molecular FormulaC40H60O2
Molecular Weight572.92 g/mol
Exact Mass572.46
IUPAC Name3,3-didecoxy-2,4-diphenyltricyclo[3.3.0.02,4]octane
SMILESCCCCCCCCCCOC1(OCCCCCCCCCC)C2(c3ccccc3)C3CCCC3C12c1ccccc1
InChIInChI=1S/C40H60O2/c1-3-5-7-9-11-13-15-23-32-41-40(42-33-24-16-14-12-10-8-6-4-2)38(34-26-19-17-20-27-34)36-30-25-31-37(36)39(38,40)35-28-21-18-22-29-35/h17-22,26-29,36-37H,3-16,23-25,30-33H2,1-2H3
InChIKeyMDHRPMWRJRLTFA-UHFFFAOYSA-N
XLogP11.32
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.92
LogP ≤ 511.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

CID 177412034
CID 177412034
(1S,2R,3S,4S,5S)-2,3-dimethyl-4-phenyl-3-propyltricyclo[3.2.0.02,4]heptane
CID 98557042
(1-pentoxycyclohexa-2,4-dien-1-yl)benzene
CID 154489063
pentoxybenzene;undecane
CID 174778179
fluorobenzene;1-hexoxyhexane
CID 174664464
cyclopentyloxy-octoxy-diphenylsilane
CID 91732637
benzene;heptane;hexane;toluene
CID 160959480
1-(8-cyclopentyloctoxy)-2-nonoxybenzene
CID 173313671
bis(heptane);toluene
CID 157306102
azane;hexoxymethylbenzene
CID 174805489
nonoxymethoxybenzene
CID 151123684
hexatriacontoxymethoxybenzene
CID 21131247

Frequently Asked Questions

What is the IUPAC name of 3,3-didecoxy-2,4-diphenyltricyclo[3.3.0.02,4]octane?
The IUPAC name of 3,3-didecoxy-2,4-diphenyltricyclo[3.3.0.02,4]octane (CID 102048100) is 3,3-didecoxy-2,4-diphenyltricyclo[3.3.0.02,4]octane.
What is the SMILES notation for 3,3-didecoxy-2,4-diphenyltricyclo[3.3.0.02,4]octane?
The canonical SMILES for 3,3-didecoxy-2,4-diphenyltricyclo[3.3.0.02,4]octane is CCCCCCCCCCOC1(OCCCCCCCCCC)C2(c3ccccc3)C3CCCC3C12c1ccccc1.
What is the InChIKey of 3,3-didecoxy-2,4-diphenyltricyclo[3.3.0.02,4]octane?
The InChIKey is MDHRPMWRJRLTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H60O2/c1-3-5-7-9-11-13-15-23-32-41-40(42-33-24-16-14-12-10-8-6-4-2)38(34-26-19-17-20-27-34)36-30-25-31-37(36)39(38,40)35-28-21-18-22-29-35/h17-22,26-29,36-37H,3-16,23-25,30-33H2,1-2H3.
What are the key properties of 3,3-didecoxy-2,4-diphenyltricyclo[3.3.0.02,4]octane?
3,3-didecoxy-2,4-diphenyltricyclo[3.3.0.02,4]octane has a molecular weight of 572.92 g/mol, XLogP of 11.32, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-didecoxy-2,4-diphenyltricyclo[3.3.0.02,4]octane is sourced from PubChem (CID 102048100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).