(1S,6R,13S,18R)-4-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,4,11-trien-19-one

C30H35F2NO4 — CID 129234978

IUPAC(1S,6R,13S,18R)-4-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,4,11-trien-19-one
SMILESCC1=C[C@]23C(=O)[C@@H](C=C4COC(C)(C)O[C@H]4C2=C1Oc1cccc(C(C)(F)F)n1)C1C(C[C@H]3C)C1(C)C
InChIInChI=1S/C30H35F2NO4/c1-15-13-30-16(2)11-19-22(27(19,3)4)18(26(30)34)12-17-14-35-28(5,6)37-25(17)23(30)24(15)36-21-10-8-9-20(33-21)29(7,31)32/h8-10,12-13,16,18-19,22,25H,11,14H2,1-7H3/t16-,18+,19?,22?,25-,30-/m1/s1
InChIKeyCCGCDRCGCDUCKK-CWRWYGFRSA-N
MW511.61 g/mol
LogP6.36
Rot. Bonds3

About (1S,6R,13S,18R)-4-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,4,11-trien-19-one

(1S,6R,13S,18R)-4-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,4,11-trien-19-one (PubChem CID 129234978) has the molecular formula C30H35F2NO4 and a molecular weight of 511.61 g/mol. Its IUPAC name is (1S,6R,13S,18R)-4-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,4,11-trien-19-one.

Molecular Properties

Compound Name(1S,6R,13S,18R)-4-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,4,11-trien-19-one
PubChem CID129234978
Molecular FormulaC30H35F2NO4
Molecular Weight511.61 g/mol
Exact Mass511.25
IUPAC Name(1S,6R,13S,18R)-4-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,4,11-trien-19-one
SMILESCC1=C[C@]23C(=O)[C@@H](C=C4COC(C)(C)O[C@H]4C2=C1Oc1cccc(C(C)(F)F)n1)C1C(C[C@H]3C)C1(C)C
InChIInChI=1S/C30H35F2NO4/c1-15-13-30-16(2)11-19-22(27(19,3)4)18(26(30)34)12-17-14-35-28(5,6)37-25(17)23(30)24(15)36-21-10-8-9-20(33-21)29(7,31)32/h8-10,12-13,16,18-19,22,25H,11,14H2,1-7H3/t16-,18+,19?,22?,25-,30-/m1/s1
InChIKeyCCGCDRCGCDUCKK-CWRWYGFRSA-N
XLogP6.36
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.61
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,6R,13S,18R)-4-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,4,11-trien-19-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,6R,13S,18R)-4-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,4,11-trien-19-one?
The IUPAC name of (1S,6R,13S,18R)-4-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,4,11-trien-19-one (CID 129234978) is (1S,6R,13S,18R)-4-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,4,11-trien-19-one.
What is the SMILES notation for (1S,6R,13S,18R)-4-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,4,11-trien-19-one?
The canonical SMILES for (1S,6R,13S,18R)-4-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,4,11-trien-19-one is CC1=C[C@]23C(=O)[C@@H](C=C4COC(C)(C)O[C@H]4C2=C1Oc1cccc(C(C)(F)F)n1)C1C(C[C@H]3C)C1(C)C.
What is the InChIKey of (1S,6R,13S,18R)-4-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,4,11-trien-19-one?
The InChIKey is CCGCDRCGCDUCKK-CWRWYGFRSA-N. The full InChI is InChI=1S/C30H35F2NO4/c1-15-13-30-16(2)11-19-22(27(19,3)4)18(26(30)34)12-17-14-35-28(5,6)37-25(17)23(30)24(15)36-21-10-8-9-20(33-21)29(7,31)32/h8-10,12-13,16,18-19,22,25H,11,14H2,1-7H3/t16-,18+,19?,22?,25-,30-/m1/s1.
What are the key properties of (1S,6R,13S,18R)-4-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,4,11-trien-19-one?
(1S,6R,13S,18R)-4-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,4,11-trien-19-one has a molecular weight of 511.61 g/mol, XLogP of 6.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,13S,18R)-4-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,4,11-trien-19-one is sourced from PubChem (CID 129234978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).