N-[(5S,6S,8R,10S)-5-(3-methoxy-4-propan-2-yloxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide

C24H35NO4 — CID 110134405

IUPACN-[(5S,6S,8R,10S)-5-(3-methoxy-4-propan-2-yloxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide
SMILESCOc1cc([C@H]2OCCC34C[C@@H](C[C@H]23)C(C)(C)[C@@H]4NC(C)=O)ccc1OC(C)C
InChIInChI=1S/C24H35NO4/c1-14(2)29-19-8-7-16(11-20(19)27-6)21-18-12-17-13-24(18,9-10-28-21)22(23(17,4)5)25-15(3)26/h7-8,11,14,17-18,21-22H,9-10,12-13H2,1-6H3,(H,25,26)/t17-,18-,21-,22+,24?/m1/s1
InChIKeyYLAQOISWPKBFDT-JMMXVVSRSA-N
MW401.55 g/mol
LogP4.50
Rot. Bonds5

About N-[(5S,6S,8R,10S)-5-(3-methoxy-4-propan-2-yloxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide

N-[(5S,6S,8R,10S)-5-(3-methoxy-4-propan-2-yloxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide (PubChem CID 110134405) has the molecular formula C24H35NO4 and a molecular weight of 401.55 g/mol. Its IUPAC name is N-[(5S,6S,8R,10S)-5-(3-methoxy-4-propan-2-yloxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide.

Molecular Properties

Compound NameN-[(5S,6S,8R,10S)-5-(3-methoxy-4-propan-2-yloxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide
PubChem CID110134405
Molecular FormulaC24H35NO4
Molecular Weight401.55 g/mol
Exact Mass401.26
IUPAC NameN-[(5S,6S,8R,10S)-5-(3-methoxy-4-propan-2-yloxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide
SMILESCOc1cc([C@H]2OCCC34C[C@@H](C[C@H]23)C(C)(C)[C@@H]4NC(C)=O)ccc1OC(C)C
InChIInChI=1S/C24H35NO4/c1-14(2)29-19-8-7-16(11-20(19)27-6)21-18-12-17-13-24(18,9-10-28-21)22(23(17,4)5)25-15(3)26/h7-8,11,14,17-18,21-22H,9-10,12-13H2,1-6H3,(H,25,26)/t17-,18-,21-,22+,24?/m1/s1
InChIKeyYLAQOISWPKBFDT-JMMXVVSRSA-N
XLogP4.50
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(5S,6S,8R,10S)-5-(3-methoxy-4-propan-2-yloxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(5S,6S,8R,10S)-5-(3-methoxy-4-propan-2-yloxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide?
The IUPAC name of N-[(5S,6S,8R,10S)-5-(3-methoxy-4-propan-2-yloxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide (CID 110134405) is N-[(5S,6S,8R,10S)-5-(3-methoxy-4-propan-2-yloxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide.
What is the SMILES notation for N-[(5S,6S,8R,10S)-5-(3-methoxy-4-propan-2-yloxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide?
The canonical SMILES for N-[(5S,6S,8R,10S)-5-(3-methoxy-4-propan-2-yloxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide is COc1cc([C@H]2OCCC34C[C@@H](C[C@H]23)C(C)(C)[C@@H]4NC(C)=O)ccc1OC(C)C.
What is the InChIKey of N-[(5S,6S,8R,10S)-5-(3-methoxy-4-propan-2-yloxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide?
The InChIKey is YLAQOISWPKBFDT-JMMXVVSRSA-N. The full InChI is InChI=1S/C24H35NO4/c1-14(2)29-19-8-7-16(11-20(19)27-6)21-18-12-17-13-24(18,9-10-28-21)22(23(17,4)5)25-15(3)26/h7-8,11,14,17-18,21-22H,9-10,12-13H2,1-6H3,(H,25,26)/t17-,18-,21-,22+,24?/m1/s1.
What are the key properties of N-[(5S,6S,8R,10S)-5-(3-methoxy-4-propan-2-yloxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide?
N-[(5S,6S,8R,10S)-5-(3-methoxy-4-propan-2-yloxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide has a molecular weight of 401.55 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S,6S,8R,10S)-5-(3-methoxy-4-propan-2-yloxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide is sourced from PubChem (CID 110134405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).