N-[(1S,5S,6S,8R,10S)-5-(3-hydroxy-4-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methylbutanamide

C24H35NO4 — CID 125008913

IUPACN-[(1S,5S,6S,8R,10S)-5-(3-hydroxy-4-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methylbutanamide
SMILESCOc1ccc([C@H]2OCC[C@@]34C[C@@H](C[C@H]23)C(C)(C)[C@@H]4NC(=O)CC(C)C)cc1O
InChIInChI=1S/C24H35NO4/c1-14(2)10-20(27)25-22-23(3,4)16-12-17-21(29-9-8-24(17,22)13-16)15-6-7-19(28-5)18(26)11-15/h6-7,11,14,16-17,21-22,26H,8-10,12-13H2,1-5H3,(H,25,27)/t16-,17-,21-,22+,24-/m1/s1
InChIKeyUYLWICGIIXJXER-URWILZMRSA-N
MW401.55 g/mol
LogP4.45
Rot. Bonds5

About N-[(1S,5S,6S,8R,10S)-5-(3-hydroxy-4-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methylbutanamide

N-[(1S,5S,6S,8R,10S)-5-(3-hydroxy-4-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methylbutanamide (PubChem CID 125008913) has the molecular formula C24H35NO4 and a molecular weight of 401.55 g/mol. Its IUPAC name is N-[(1S,5S,6S,8R,10S)-5-(3-hydroxy-4-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[(1S,5S,6S,8R,10S)-5-(3-hydroxy-4-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methylbutanamide
PubChem CID125008913
Molecular FormulaC24H35NO4
Molecular Weight401.55 g/mol
Exact Mass401.26
IUPAC NameN-[(1S,5S,6S,8R,10S)-5-(3-hydroxy-4-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methylbutanamide
SMILESCOc1ccc([C@H]2OCC[C@@]34C[C@@H](C[C@H]23)C(C)(C)[C@@H]4NC(=O)CC(C)C)cc1O
InChIInChI=1S/C24H35NO4/c1-14(2)10-20(27)25-22-23(3,4)16-12-17-21(29-9-8-24(17,22)13-16)15-6-7-19(28-5)18(26)11-15/h6-7,11,14,16-17,21-22,26H,8-10,12-13H2,1-5H3,(H,25,27)/t16-,17-,21-,22+,24-/m1/s1
InChIKeyUYLWICGIIXJXER-URWILZMRSA-N
XLogP4.45
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(1S,5S,6S,8R,10S)-5-(3-hydroxy-4-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methylbutanamide with MolForge

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Related Compounds

N-[(5S,6S,8R,10R)-5-(4-hydroxy-3-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methylbutanamide
CID 110134902
N-[(1S,5S,6S,8R,10S)-5-(3,4-dimethoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methylbutanamide
CID 124981597
N-[(1S,5S,6S,8R,10R)-5-(2-hydroxy-5-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methylbutanamide
CID 124996654
N-[(1S,5S,6S,8R,10R)-5-(2,3-dimethoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methylbutanamide
CID 124978838
3-hydroxy-N-[(1S,5S,6S,8R,10S)-5-(3-methoxy-4-propan-2-yloxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide
CID 125016414
N-[(5S,6S,8R,10S)-5-(4-fluoro-3-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide
CID 110134385
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
N-[(1S,5S,6S,8R,10S)-5-[3-(difluoromethoxy)-4-methoxyphenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide
CID 124951951
N-[(5S,6S,8R,10R)-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide
CID 110135043
N-[(1S,5S,6S,8R,10R)-5-(3-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide
CID 125012125
N-[(5S,6S,8R,10S)-5-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide
CID 155984033
N-[(1S,5S,6S,8R,10R)-5-(2-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide
CID 124952606

Frequently Asked Questions

What is the IUPAC name of N-[(1S,5S,6S,8R,10S)-5-(3-hydroxy-4-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methylbutanamide?
The IUPAC name of N-[(1S,5S,6S,8R,10S)-5-(3-hydroxy-4-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methylbutanamide (CID 125008913) is N-[(1S,5S,6S,8R,10S)-5-(3-hydroxy-4-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methylbutanamide.
What is the SMILES notation for N-[(1S,5S,6S,8R,10S)-5-(3-hydroxy-4-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methylbutanamide?
The canonical SMILES for N-[(1S,5S,6S,8R,10S)-5-(3-hydroxy-4-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methylbutanamide is COc1ccc([C@H]2OCC[C@@]34C[C@@H](C[C@H]23)C(C)(C)[C@@H]4NC(=O)CC(C)C)cc1O.
What is the InChIKey of N-[(1S,5S,6S,8R,10S)-5-(3-hydroxy-4-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methylbutanamide?
The InChIKey is UYLWICGIIXJXER-URWILZMRSA-N. The full InChI is InChI=1S/C24H35NO4/c1-14(2)10-20(27)25-22-23(3,4)16-12-17-21(29-9-8-24(17,22)13-16)15-6-7-19(28-5)18(26)11-15/h6-7,11,14,16-17,21-22,26H,8-10,12-13H2,1-5H3,(H,25,27)/t16-,17-,21-,22+,24-/m1/s1.
What are the key properties of N-[(1S,5S,6S,8R,10S)-5-(3-hydroxy-4-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methylbutanamide?
N-[(1S,5S,6S,8R,10S)-5-(3-hydroxy-4-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methylbutanamide has a molecular weight of 401.55 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5S,6S,8R,10S)-5-(3-hydroxy-4-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methylbutanamide is sourced from PubChem (CID 125008913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).