[(5S,6R,7R,8R)-7-methoxy-2,2-dimethyl-6-prop-1-en-2-yloxy-1,3,10-trioxaspiro[4.5]decan-8-yl] N-(2,4-difluorophenyl)carbamate

C20H25F2NO7 — CID 67704619

IUPAC[(5S,6R,7R,8R)-7-methoxy-2,2-dimethyl-6-prop-1-en-2-yloxy-1,3,10-trioxaspiro[4.5]decan-8-yl] N-(2,4-difluorophenyl)carbamate
SMILESC=C(C)O[C@@H]1[C@H](OC)[C@H](OC(=O)Nc2ccc(F)cc2F)CO[C@]12COC(C)(C)O2
InChIInChI=1S/C20H25F2NO7/c1-11(2)28-17-16(25-5)15(9-26-20(17)10-27-19(3,4)30-20)29-18(24)23-14-7-6-12(21)8-13(14)22/h6-8,15-17H,1,9-10H2,2-5H3,(H,23,24)/t15-,16-,17-,20+/m1/s1
InChIKeyZHTGTVKEEMIILT-VIPLHTEESA-N
MW429.42 g/mol
LogP3.33
Rot. Bonds5

About [(5S,6R,7R,8R)-7-methoxy-2,2-dimethyl-6-prop-1-en-2-yloxy-1,3,10-trioxaspiro[4.5]decan-8-yl] N-(2,4-difluorophenyl)carbamate

[(5S,6R,7R,8R)-7-methoxy-2,2-dimethyl-6-prop-1-en-2-yloxy-1,3,10-trioxaspiro[4.5]decan-8-yl] N-(2,4-difluorophenyl)carbamate (PubChem CID 67704619) has the molecular formula C20H25F2NO7 and a molecular weight of 429.42 g/mol. Its IUPAC name is [(5S,6R,7R,8R)-7-methoxy-2,2-dimethyl-6-prop-1-en-2-yloxy-1,3,10-trioxaspiro[4.5]decan-8-yl] N-(2,4-difluorophenyl)carbamate.

Molecular Properties

Compound Name[(5S,6R,7R,8R)-7-methoxy-2,2-dimethyl-6-prop-1-en-2-yloxy-1,3,10-trioxaspiro[4.5]decan-8-yl] N-(2,4-difluorophenyl)carbamate
PubChem CID67704619
Molecular FormulaC20H25F2NO7
Molecular Weight429.42 g/mol
Exact Mass429.16
IUPAC Name[(5S,6R,7R,8R)-7-methoxy-2,2-dimethyl-6-prop-1-en-2-yloxy-1,3,10-trioxaspiro[4.5]decan-8-yl] N-(2,4-difluorophenyl)carbamate
SMILESC=C(C)O[C@@H]1[C@H](OC)[C@H](OC(=O)Nc2ccc(F)cc2F)CO[C@]12COC(C)(C)O2
InChIInChI=1S/C20H25F2NO7/c1-11(2)28-17-16(25-5)15(9-26-20(17)10-27-19(3,4)30-20)29-18(24)23-14-7-6-12(21)8-13(14)22/h6-8,15-17H,1,9-10H2,2-5H3,(H,23,24)/t15-,16-,17-,20+/m1/s1
InChIKeyZHTGTVKEEMIILT-VIPLHTEESA-N
XLogP3.33
TPSA84.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.42
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(5S,6R,7R,8R)-7-methoxy-2,2-dimethyl-6-prop-1-en-2-yloxy-1,3,10-trioxaspiro[4.5]decan-8-yl] N-(2,4-difluorophenyl)carbamate?
The IUPAC name of [(5S,6R,7R,8R)-7-methoxy-2,2-dimethyl-6-prop-1-en-2-yloxy-1,3,10-trioxaspiro[4.5]decan-8-yl] N-(2,4-difluorophenyl)carbamate (CID 67704619) is [(5S,6R,7R,8R)-7-methoxy-2,2-dimethyl-6-prop-1-en-2-yloxy-1,3,10-trioxaspiro[4.5]decan-8-yl] N-(2,4-difluorophenyl)carbamate.
What is the SMILES notation for [(5S,6R,7R,8R)-7-methoxy-2,2-dimethyl-6-prop-1-en-2-yloxy-1,3,10-trioxaspiro[4.5]decan-8-yl] N-(2,4-difluorophenyl)carbamate?
The canonical SMILES for [(5S,6R,7R,8R)-7-methoxy-2,2-dimethyl-6-prop-1-en-2-yloxy-1,3,10-trioxaspiro[4.5]decan-8-yl] N-(2,4-difluorophenyl)carbamate is C=C(C)O[C@@H]1[C@H](OC)[C@H](OC(=O)Nc2ccc(F)cc2F)CO[C@]12COC(C)(C)O2.
What is the InChIKey of [(5S,6R,7R,8R)-7-methoxy-2,2-dimethyl-6-prop-1-en-2-yloxy-1,3,10-trioxaspiro[4.5]decan-8-yl] N-(2,4-difluorophenyl)carbamate?
The InChIKey is ZHTGTVKEEMIILT-VIPLHTEESA-N. The full InChI is InChI=1S/C20H25F2NO7/c1-11(2)28-17-16(25-5)15(9-26-20(17)10-27-19(3,4)30-20)29-18(24)23-14-7-6-12(21)8-13(14)22/h6-8,15-17H,1,9-10H2,2-5H3,(H,23,24)/t15-,16-,17-,20+/m1/s1.
What are the key properties of [(5S,6R,7R,8R)-7-methoxy-2,2-dimethyl-6-prop-1-en-2-yloxy-1,3,10-trioxaspiro[4.5]decan-8-yl] N-(2,4-difluorophenyl)carbamate?
[(5S,6R,7R,8R)-7-methoxy-2,2-dimethyl-6-prop-1-en-2-yloxy-1,3,10-trioxaspiro[4.5]decan-8-yl] N-(2,4-difluorophenyl)carbamate has a molecular weight of 429.42 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,6R,7R,8R)-7-methoxy-2,2-dimethyl-6-prop-1-en-2-yloxy-1,3,10-trioxaspiro[4.5]decan-8-yl] N-(2,4-difluorophenyl)carbamate is sourced from PubChem (CID 67704619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).