(1R,5R,7S,8R)-10-benzyl-3,3,7-trimethyl-2,4-dioxa-10-azatricyclo[6.3.0.01,5]undecan-7-ol

C18H25NO3 — CID 10756835

IUPAC(1R,5R,7S,8R)-10-benzyl-3,3,7-trimethyl-2,4-dioxa-10-azatricyclo[6.3.0.01,5]undecan-7-ol
SMILESCC1(C)O[C@@H]2C[C@](C)(O)[C@H]3CN(Cc4ccccc4)C[C@@]23O1
InChIInChI=1S/C18H25NO3/c1-16(2)21-15-9-17(3,20)14-11-19(12-18(14,15)22-16)10-13-7-5-4-6-8-13/h4-8,14-15,20H,9-12H2,1-3H3/t14-,15-,17+,18+/m1/s1
InChIKeyHALKBPKWOQKUJZ-LMSBXDPUSA-N
MW303.40 g/mol
LogP2.16
Rot. Bonds2

About (1R,5R,7S,8R)-10-benzyl-3,3,7-trimethyl-2,4-dioxa-10-azatricyclo[6.3.0.01,5]undecan-7-ol

(1R,5R,7S,8R)-10-benzyl-3,3,7-trimethyl-2,4-dioxa-10-azatricyclo[6.3.0.01,5]undecan-7-ol (PubChem CID 10756835) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is (1R,5R,7S,8R)-10-benzyl-3,3,7-trimethyl-2,4-dioxa-10-azatricyclo[6.3.0.01,5]undecan-7-ol.

Molecular Properties

Compound Name(1R,5R,7S,8R)-10-benzyl-3,3,7-trimethyl-2,4-dioxa-10-azatricyclo[6.3.0.01,5]undecan-7-ol
PubChem CID10756835
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name(1R,5R,7S,8R)-10-benzyl-3,3,7-trimethyl-2,4-dioxa-10-azatricyclo[6.3.0.01,5]undecan-7-ol
SMILESCC1(C)O[C@@H]2C[C@](C)(O)[C@H]3CN(Cc4ccccc4)C[C@@]23O1
InChIInChI=1S/C18H25NO3/c1-16(2)21-15-9-17(3,20)14-11-19(12-18(14,15)22-16)10-13-7-5-4-6-8-13/h4-8,14-15,20H,9-12H2,1-3H3/t14-,15-,17+,18+/m1/s1
InChIKeyHALKBPKWOQKUJZ-LMSBXDPUSA-N
XLogP2.16
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,5R,7S,8R)-10-benzyl-3,3,7-trimethyl-2,4-dioxa-10-azatricyclo[6.3.0.01,5]undecan-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5R,7S,8R)-10-benzyl-3,3,7-trimethyl-2,4-dioxa-10-azatricyclo[6.3.0.01,5]undecan-7-ol?
The IUPAC name of (1R,5R,7S,8R)-10-benzyl-3,3,7-trimethyl-2,4-dioxa-10-azatricyclo[6.3.0.01,5]undecan-7-ol (CID 10756835) is (1R,5R,7S,8R)-10-benzyl-3,3,7-trimethyl-2,4-dioxa-10-azatricyclo[6.3.0.01,5]undecan-7-ol.
What is the SMILES notation for (1R,5R,7S,8R)-10-benzyl-3,3,7-trimethyl-2,4-dioxa-10-azatricyclo[6.3.0.01,5]undecan-7-ol?
The canonical SMILES for (1R,5R,7S,8R)-10-benzyl-3,3,7-trimethyl-2,4-dioxa-10-azatricyclo[6.3.0.01,5]undecan-7-ol is CC1(C)O[C@@H]2C[C@](C)(O)[C@H]3CN(Cc4ccccc4)C[C@@]23O1.
What is the InChIKey of (1R,5R,7S,8R)-10-benzyl-3,3,7-trimethyl-2,4-dioxa-10-azatricyclo[6.3.0.01,5]undecan-7-ol?
The InChIKey is HALKBPKWOQKUJZ-LMSBXDPUSA-N. The full InChI is InChI=1S/C18H25NO3/c1-16(2)21-15-9-17(3,20)14-11-19(12-18(14,15)22-16)10-13-7-5-4-6-8-13/h4-8,14-15,20H,9-12H2,1-3H3/t14-,15-,17+,18+/m1/s1.
What are the key properties of (1R,5R,7S,8R)-10-benzyl-3,3,7-trimethyl-2,4-dioxa-10-azatricyclo[6.3.0.01,5]undecan-7-ol?
(1R,5R,7S,8R)-10-benzyl-3,3,7-trimethyl-2,4-dioxa-10-azatricyclo[6.3.0.01,5]undecan-7-ol has a molecular weight of 303.40 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,7S,8R)-10-benzyl-3,3,7-trimethyl-2,4-dioxa-10-azatricyclo[6.3.0.01,5]undecan-7-ol is sourced from PubChem (CID 10756835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).