[4-[(2R)-2-hydroxy-6-methylhept-5-en-3-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[4-[[2-(fluorosulfanylamino)acetyl]amino]cyclohexyl]carbamate

C25H42FN3O6S — CID 144731794

IUPAC[4-[(2R)-2-hydroxy-6-methylhept-5-en-3-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[4-[[2-(fluorosulfanylamino)acetyl]amino]cyclohexyl]carbamate
SMILESCOC1C(OC(=O)NC2CCC(NC(=O)CNSF)CC2)CCC2(CO2)C1C(CC=C(C)C)[C@@H](C)O
InChIInChI=1S/C25H42FN3O6S/c1-15(2)5-10-19(16(3)30)22-23(33-4)20(11-12-25(22)14-34-25)35-24(32)29-18-8-6-17(7-9-18)28-21(31)13-27-36-26/h5,16-20,22-23,27,30H,6-14H2,1-4H3,(H,28,31)(H,29,32)/t16-,17?,18?,19?,20?,22?,23?,25?/m1/s1
InChIKeyZWAMJZOOAFNYRC-KMRSWRMESA-N
MW531.69 g/mol
LogP3.18
Rot. Bonds11

About [4-[(2R)-2-hydroxy-6-methylhept-5-en-3-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[4-[[2-(fluorosulfanylamino)acetyl]amino]cyclohexyl]carbamate

[4-[(2R)-2-hydroxy-6-methylhept-5-en-3-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[4-[[2-(fluorosulfanylamino)acetyl]amino]cyclohexyl]carbamate (PubChem CID 144731794) has the molecular formula C25H42FN3O6S and a molecular weight of 531.69 g/mol. Its IUPAC name is [4-[(2R)-2-hydroxy-6-methylhept-5-en-3-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[4-[[2-(fluorosulfanylamino)acetyl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Name[4-[(2R)-2-hydroxy-6-methylhept-5-en-3-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[4-[[2-(fluorosulfanylamino)acetyl]amino]cyclohexyl]carbamate
PubChem CID144731794
Molecular FormulaC25H42FN3O6S
Molecular Weight531.69 g/mol
Exact Mass531.28
IUPAC Name[4-[(2R)-2-hydroxy-6-methylhept-5-en-3-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[4-[[2-(fluorosulfanylamino)acetyl]amino]cyclohexyl]carbamate
SMILESCOC1C(OC(=O)NC2CCC(NC(=O)CNSF)CC2)CCC2(CO2)C1C(CC=C(C)C)[C@@H](C)O
InChIInChI=1S/C25H42FN3O6S/c1-15(2)5-10-19(16(3)30)22-23(33-4)20(11-12-25(22)14-34-25)35-24(32)29-18-8-6-17(7-9-18)28-21(31)13-27-36-26/h5,16-20,22-23,27,30H,6-14H2,1-4H3,(H,28,31)(H,29,32)/t16-,17?,18?,19?,20?,22?,23?,25?/m1/s1
InChIKeyZWAMJZOOAFNYRC-KMRSWRMESA-N
XLogP3.18
TPSA121.45 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.69
LogP ≤ 53.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-2-hydroxy-6-methylhept-5-en-3-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[4-[[2-(fluorosulfanylamino)acetyl]amino]cyclohexyl]carbamate?
The IUPAC name of [4-[(2R)-2-hydroxy-6-methylhept-5-en-3-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[4-[[2-(fluorosulfanylamino)acetyl]amino]cyclohexyl]carbamate (CID 144731794) is [4-[(2R)-2-hydroxy-6-methylhept-5-en-3-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[4-[[2-(fluorosulfanylamino)acetyl]amino]cyclohexyl]carbamate.
What is the SMILES notation for [4-[(2R)-2-hydroxy-6-methylhept-5-en-3-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[4-[[2-(fluorosulfanylamino)acetyl]amino]cyclohexyl]carbamate?
The canonical SMILES for [4-[(2R)-2-hydroxy-6-methylhept-5-en-3-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[4-[[2-(fluorosulfanylamino)acetyl]amino]cyclohexyl]carbamate is COC1C(OC(=O)NC2CCC(NC(=O)CNSF)CC2)CCC2(CO2)C1C(CC=C(C)C)[C@@H](C)O.
What is the InChIKey of [4-[(2R)-2-hydroxy-6-methylhept-5-en-3-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[4-[[2-(fluorosulfanylamino)acetyl]amino]cyclohexyl]carbamate?
The InChIKey is ZWAMJZOOAFNYRC-KMRSWRMESA-N. The full InChI is InChI=1S/C25H42FN3O6S/c1-15(2)5-10-19(16(3)30)22-23(33-4)20(11-12-25(22)14-34-25)35-24(32)29-18-8-6-17(7-9-18)28-21(31)13-27-36-26/h5,16-20,22-23,27,30H,6-14H2,1-4H3,(H,28,31)(H,29,32)/t16-,17?,18?,19?,20?,22?,23?,25?/m1/s1.
What are the key properties of [4-[(2R)-2-hydroxy-6-methylhept-5-en-3-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[4-[[2-(fluorosulfanylamino)acetyl]amino]cyclohexyl]carbamate?
[4-[(2R)-2-hydroxy-6-methylhept-5-en-3-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[4-[[2-(fluorosulfanylamino)acetyl]amino]cyclohexyl]carbamate has a molecular weight of 531.69 g/mol, XLogP of 3.18, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R)-2-hydroxy-6-methylhept-5-en-3-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[4-[[2-(fluorosulfanylamino)acetyl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 144731794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).