2,2-dimethyl-3,4,4a,12a-tetrahydro-1H-chrysene;1,3-dioxolane

C23H28O2 — CID 174395406

IUPAC2,2-dimethyl-3,4,4a,12a-tetrahydro-1H-chrysene;1,3-dioxolane
SMILESC1COCO1.CC1(C)CCC2c3ccc4ccccc4c3C=CC2C1
InChIInChI=1S/C20H22.C3H6O2/c1-20(2)12-11-17-15(13-20)8-10-18-16-6-4-3-5-14(16)7-9-19(17)18;1-2-5-3-4-1/h3-10,15,17H,11-13H2,1-2H3;1-3H2
InChIKeyCLHBBNONYIJRTB-UHFFFAOYSA-N
MW336.48 g/mol
LogP5.77
Rot. Bonds

About 2,2-dimethyl-3,4,4a,12a-tetrahydro-1H-chrysene;1,3-dioxolane

2,2-dimethyl-3,4,4a,12a-tetrahydro-1H-chrysene;1,3-dioxolane (PubChem CID 174395406) has the molecular formula C23H28O2 and a molecular weight of 336.48 g/mol. Its IUPAC name is 2,2-dimethyl-3,4,4a,12a-tetrahydro-1H-chrysene;1,3-dioxolane.

Molecular Properties

Compound Name2,2-dimethyl-3,4,4a,12a-tetrahydro-1H-chrysene;1,3-dioxolane
PubChem CID174395406
Molecular FormulaC23H28O2
Molecular Weight336.48 g/mol
Exact Mass336.21
IUPAC Name2,2-dimethyl-3,4,4a,12a-tetrahydro-1H-chrysene;1,3-dioxolane
SMILESC1COCO1.CC1(C)CCC2c3ccc4ccccc4c3C=CC2C1
InChIInChI=1S/C20H22.C3H6O2/c1-20(2)12-11-17-15(13-20)8-10-18-16-6-4-3-5-14(16)7-9-19(17)18;1-2-5-3-4-1/h3-10,15,17H,11-13H2,1-2H3;1-3H2
InChIKeyCLHBBNONYIJRTB-UHFFFAOYSA-N
XLogP5.77
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.48
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3,4,4a,12a-tetrahydro-1H-chrysene;1,3-dioxolane?
The IUPAC name of 2,2-dimethyl-3,4,4a,12a-tetrahydro-1H-chrysene;1,3-dioxolane (CID 174395406) is 2,2-dimethyl-3,4,4a,12a-tetrahydro-1H-chrysene;1,3-dioxolane.
What is the SMILES notation for 2,2-dimethyl-3,4,4a,12a-tetrahydro-1H-chrysene;1,3-dioxolane?
The canonical SMILES for 2,2-dimethyl-3,4,4a,12a-tetrahydro-1H-chrysene;1,3-dioxolane is C1COCO1.CC1(C)CCC2c3ccc4ccccc4c3C=CC2C1.
What is the InChIKey of 2,2-dimethyl-3,4,4a,12a-tetrahydro-1H-chrysene;1,3-dioxolane?
The InChIKey is CLHBBNONYIJRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22.C3H6O2/c1-20(2)12-11-17-15(13-20)8-10-18-16-6-4-3-5-14(16)7-9-19(17)18;1-2-5-3-4-1/h3-10,15,17H,11-13H2,1-2H3;1-3H2.
What are the key properties of 2,2-dimethyl-3,4,4a,12a-tetrahydro-1H-chrysene;1,3-dioxolane?
2,2-dimethyl-3,4,4a,12a-tetrahydro-1H-chrysene;1,3-dioxolane has a molecular weight of 336.48 g/mol, XLogP of 5.77, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3,4,4a,12a-tetrahydro-1H-chrysene;1,3-dioxolane is sourced from PubChem (CID 174395406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).