4-[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]tricyclo[5.2.1.02,6]dec-4-en-3-one

C25H28F3NO5 — CID 171558444

IUPAC4-[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]tricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESC[C@H]1O[C@H](C2=CC3C4CCC(C4)C3C2=O)[C@H](Oc2cccc(C(F)(F)F)n2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C25H28F3NO5/c1-11-20-23(34-24(2,3)33-20)22(32-17-6-4-5-16(29-17)25(26,27)28)21(31-11)15-10-14-12-7-8-13(9-12)18(14)19(15)30/h4-6,10-14,18,20-23H,7-9H2,1-3H3/t11-,12?,13?,14?,18?,20+,21-,22+,23+/m1/s1
InChIKeyFCOVTMXXUCWHAM-YYNOEHAZSA-N
MW479.50 g/mol
LogP4.33
Rot. Bonds3

About 4-[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]tricyclo[5.2.1.02,6]dec-4-en-3-one

4-[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]tricyclo[5.2.1.02,6]dec-4-en-3-one (PubChem CID 171558444) has the molecular formula C25H28F3NO5 and a molecular weight of 479.50 g/mol. Its IUPAC name is 4-[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]tricyclo[5.2.1.02,6]dec-4-en-3-one.

Molecular Properties

Compound Name4-[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]tricyclo[5.2.1.02,6]dec-4-en-3-one
PubChem CID171558444
Molecular FormulaC25H28F3NO5
Molecular Weight479.50 g/mol
Exact Mass479.19
IUPAC Name4-[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]tricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESC[C@H]1O[C@H](C2=CC3C4CCC(C4)C3C2=O)[C@H](Oc2cccc(C(F)(F)F)n2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C25H28F3NO5/c1-11-20-23(34-24(2,3)33-20)22(32-17-6-4-5-16(29-17)25(26,27)28)21(31-11)15-10-14-12-7-8-13(9-12)18(14)19(15)30/h4-6,10-14,18,20-23H,7-9H2,1-3H3/t11-,12?,13?,14?,18?,20+,21-,22+,23+/m1/s1
InChIKeyFCOVTMXXUCWHAM-YYNOEHAZSA-N
XLogP4.33
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]tricyclo[5.2.1.02,6]dec-4-en-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]tricyclo[5.2.1.02,6]dec-4-en-3-one?
The IUPAC name of 4-[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]tricyclo[5.2.1.02,6]dec-4-en-3-one (CID 171558444) is 4-[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]tricyclo[5.2.1.02,6]dec-4-en-3-one.
What is the SMILES notation for 4-[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]tricyclo[5.2.1.02,6]dec-4-en-3-one?
The canonical SMILES for 4-[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]tricyclo[5.2.1.02,6]dec-4-en-3-one is C[C@H]1O[C@H](C2=CC3C4CCC(C4)C3C2=O)[C@H](Oc2cccc(C(F)(F)F)n2)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of 4-[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]tricyclo[5.2.1.02,6]dec-4-en-3-one?
The InChIKey is FCOVTMXXUCWHAM-YYNOEHAZSA-N. The full InChI is InChI=1S/C25H28F3NO5/c1-11-20-23(34-24(2,3)33-20)22(32-17-6-4-5-16(29-17)25(26,27)28)21(31-11)15-10-14-12-7-8-13(9-12)18(14)19(15)30/h4-6,10-14,18,20-23H,7-9H2,1-3H3/t11-,12?,13?,14?,18?,20+,21-,22+,23+/m1/s1.
What are the key properties of 4-[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]tricyclo[5.2.1.02,6]dec-4-en-3-one?
4-[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]tricyclo[5.2.1.02,6]dec-4-en-3-one has a molecular weight of 479.50 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]tricyclo[5.2.1.02,6]dec-4-en-3-one is sourced from PubChem (CID 171558444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).