(3S,6R,8R,10S,11R)-2,2,6-trimethyl-11-oct-1-ynyl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecan-13-one

C22H35NO3 — CID 53243060

IUPAC(3S,6R,8R,10S,11R)-2,2,6-trimethyl-11-oct-1-ynyl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecan-13-one
SMILESCCCCCCC#C[C@H]1OC(=O)CN2[C@H]1O[C@@H]1C[C@H](C)CC[C@H]1C2(C)C
InChIInChI=1S/C22H35NO3/c1-5-6-7-8-9-10-11-18-21-23(15-20(24)25-18)22(3,4)17-13-12-16(2)14-19(17)26-21/h16-19,21H,5-9,12-15H2,1-4H3/t16-,17-,18-,19-,21+/m1/s1
InChIKeyTUCJFAZOJKMROS-FKAKKMJLSA-N
MW361.53 g/mol
LogP4.13
Rot. Bonds4

About (3S,6R,8R,10S,11R)-2,2,6-trimethyl-11-oct-1-ynyl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecan-13-one

(3S,6R,8R,10S,11R)-2,2,6-trimethyl-11-oct-1-ynyl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecan-13-one (PubChem CID 53243060) has the molecular formula C22H35NO3 and a molecular weight of 361.53 g/mol. Its IUPAC name is (3S,6R,8R,10S,11R)-2,2,6-trimethyl-11-oct-1-ynyl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecan-13-one.

Molecular Properties

Compound Name(3S,6R,8R,10S,11R)-2,2,6-trimethyl-11-oct-1-ynyl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecan-13-one
PubChem CID53243060
Molecular FormulaC22H35NO3
Molecular Weight361.53 g/mol
Exact Mass361.26
IUPAC Name(3S,6R,8R,10S,11R)-2,2,6-trimethyl-11-oct-1-ynyl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecan-13-one
SMILESCCCCCCC#C[C@H]1OC(=O)CN2[C@H]1O[C@@H]1C[C@H](C)CC[C@H]1C2(C)C
InChIInChI=1S/C22H35NO3/c1-5-6-7-8-9-10-11-18-21-23(15-20(24)25-18)22(3,4)17-13-12-16(2)14-19(17)26-21/h16-19,21H,5-9,12-15H2,1-4H3/t16-,17-,18-,19-,21+/m1/s1
InChIKeyTUCJFAZOJKMROS-FKAKKMJLSA-N
XLogP4.13
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,8R,10S,11R)-2,2,6-trimethyl-11-oct-1-ynyl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecan-13-one?
The IUPAC name of (3S,6R,8R,10S,11R)-2,2,6-trimethyl-11-oct-1-ynyl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecan-13-one (CID 53243060) is (3S,6R,8R,10S,11R)-2,2,6-trimethyl-11-oct-1-ynyl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecan-13-one.
What is the SMILES notation for (3S,6R,8R,10S,11R)-2,2,6-trimethyl-11-oct-1-ynyl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecan-13-one?
The canonical SMILES for (3S,6R,8R,10S,11R)-2,2,6-trimethyl-11-oct-1-ynyl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecan-13-one is CCCCCCC#C[C@H]1OC(=O)CN2[C@H]1O[C@@H]1C[C@H](C)CC[C@H]1C2(C)C.
What is the InChIKey of (3S,6R,8R,10S,11R)-2,2,6-trimethyl-11-oct-1-ynyl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecan-13-one?
The InChIKey is TUCJFAZOJKMROS-FKAKKMJLSA-N. The full InChI is InChI=1S/C22H35NO3/c1-5-6-7-8-9-10-11-18-21-23(15-20(24)25-18)22(3,4)17-13-12-16(2)14-19(17)26-21/h16-19,21H,5-9,12-15H2,1-4H3/t16-,17-,18-,19-,21+/m1/s1.
What are the key properties of (3S,6R,8R,10S,11R)-2,2,6-trimethyl-11-oct-1-ynyl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecan-13-one?
(3S,6R,8R,10S,11R)-2,2,6-trimethyl-11-oct-1-ynyl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecan-13-one has a molecular weight of 361.53 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,8R,10S,11R)-2,2,6-trimethyl-11-oct-1-ynyl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecan-13-one is sourced from PubChem (CID 53243060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).