3-hydroxy-N-[(5S,6S,8R,10S)-5-(2-hydroxynaphthalen-1-yl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide

C25H31NO4 — CID 110134348

IUPAC3-hydroxy-N-[(5S,6S,8R,10S)-5-(2-hydroxynaphthalen-1-yl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide
SMILESCC1(C)[C@@H]2C[C@@H]3[C@@H](c4c(O)ccc5ccccc45)OCCC3(C2)[C@H]1NC(=O)CCO
InChIInChI=1S/C25H31NO4/c1-24(2)16-13-18-22(21-17-6-4-3-5-15(17)7-8-19(21)28)30-12-10-25(18,14-16)23(24)26-20(29)9-11-27/h3-8,16,18,22-23,27-28H,9-14H2,1-2H3,(H,26,29)/t16-,18-,22+,23+,25?/m1/s1
InChIKeyXKAYKGOYAZFSEN-TXJXIFOESA-N
MW409.53 g/mol
LogP3.93
Rot. Bonds4

About 3-hydroxy-N-[(5S,6S,8R,10S)-5-(2-hydroxynaphthalen-1-yl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide

3-hydroxy-N-[(5S,6S,8R,10S)-5-(2-hydroxynaphthalen-1-yl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide (PubChem CID 110134348) has the molecular formula C25H31NO4 and a molecular weight of 409.53 g/mol. Its IUPAC name is 3-hydroxy-N-[(5S,6S,8R,10S)-5-(2-hydroxynaphthalen-1-yl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide.

Molecular Properties

Compound Name3-hydroxy-N-[(5S,6S,8R,10S)-5-(2-hydroxynaphthalen-1-yl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide
PubChem CID110134348
Molecular FormulaC25H31NO4
Molecular Weight409.53 g/mol
Exact Mass409.23
IUPAC Name3-hydroxy-N-[(5S,6S,8R,10S)-5-(2-hydroxynaphthalen-1-yl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide
SMILESCC1(C)[C@@H]2C[C@@H]3[C@@H](c4c(O)ccc5ccccc45)OCCC3(C2)[C@H]1NC(=O)CCO
InChIInChI=1S/C25H31NO4/c1-24(2)16-13-18-22(21-17-6-4-3-5-15(17)7-8-19(21)28)30-12-10-25(18,14-16)23(24)26-20(29)9-11-27/h3-8,16,18,22-23,27-28H,9-14H2,1-2H3,(H,26,29)/t16-,18-,22+,23+,25?/m1/s1
InChIKeyXKAYKGOYAZFSEN-TXJXIFOESA-N
XLogP3.93
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[(5S,6S,8R,10S)-5-(2-hydroxynaphthalen-1-yl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide?
The IUPAC name of 3-hydroxy-N-[(5S,6S,8R,10S)-5-(2-hydroxynaphthalen-1-yl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide (CID 110134348) is 3-hydroxy-N-[(5S,6S,8R,10S)-5-(2-hydroxynaphthalen-1-yl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide.
What is the SMILES notation for 3-hydroxy-N-[(5S,6S,8R,10S)-5-(2-hydroxynaphthalen-1-yl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide?
The canonical SMILES for 3-hydroxy-N-[(5S,6S,8R,10S)-5-(2-hydroxynaphthalen-1-yl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide is CC1(C)[C@@H]2C[C@@H]3[C@@H](c4c(O)ccc5ccccc45)OCCC3(C2)[C@H]1NC(=O)CCO.
What is the InChIKey of 3-hydroxy-N-[(5S,6S,8R,10S)-5-(2-hydroxynaphthalen-1-yl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide?
The InChIKey is XKAYKGOYAZFSEN-TXJXIFOESA-N. The full InChI is InChI=1S/C25H31NO4/c1-24(2)16-13-18-22(21-17-6-4-3-5-15(17)7-8-19(21)28)30-12-10-25(18,14-16)23(24)26-20(29)9-11-27/h3-8,16,18,22-23,27-28H,9-14H2,1-2H3,(H,26,29)/t16-,18-,22+,23+,25?/m1/s1.
What are the key properties of 3-hydroxy-N-[(5S,6S,8R,10S)-5-(2-hydroxynaphthalen-1-yl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide?
3-hydroxy-N-[(5S,6S,8R,10S)-5-(2-hydroxynaphthalen-1-yl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide has a molecular weight of 409.53 g/mol, XLogP of 3.93, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-[(5S,6S,8R,10S)-5-(2-hydroxynaphthalen-1-yl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide is sourced from PubChem (CID 110134348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).