(3S,6R,8R,10S,11S)-2,2,6-trimethyl-11-[(Z)-4-phenylbut-1-enyl]-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecan-13-one

C24H33NO3 — CID 53244058

IUPAC(3S,6R,8R,10S,11S)-2,2,6-trimethyl-11-[(Z)-4-phenylbut-1-enyl]-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecan-13-one
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@H]1[C@H](/C=C\CCc3ccccc3)OC(=O)CN1C2(C)C
InChIInChI=1S/C24H33NO3/c1-17-13-14-19-21(15-17)28-23-20(27-22(26)16-25(23)24(19,2)3)12-8-7-11-18-9-5-4-6-10-18/h4-6,8-10,12,17,19-21,23H,7,11,13-16H2,1-3H3/b12-8-/t17-,19-,20+,21-,23+/m1/s1
InChIKeyAGBKDLBVEDKRRN-MCKTZINRSA-N
MW383.53 g/mol
LogP4.34
Rot. Bonds4

About (3S,6R,8R,10S,11S)-2,2,6-trimethyl-11-[(Z)-4-phenylbut-1-enyl]-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecan-13-one

(3S,6R,8R,10S,11S)-2,2,6-trimethyl-11-[(Z)-4-phenylbut-1-enyl]-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecan-13-one (PubChem CID 53244058) has the molecular formula C24H33NO3 and a molecular weight of 383.53 g/mol. Its IUPAC name is (3S,6R,8R,10S,11S)-2,2,6-trimethyl-11-[(Z)-4-phenylbut-1-enyl]-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecan-13-one.

Molecular Properties

Compound Name(3S,6R,8R,10S,11S)-2,2,6-trimethyl-11-[(Z)-4-phenylbut-1-enyl]-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecan-13-one
PubChem CID53244058
Molecular FormulaC24H33NO3
Molecular Weight383.53 g/mol
Exact Mass383.25
IUPAC Name(3S,6R,8R,10S,11S)-2,2,6-trimethyl-11-[(Z)-4-phenylbut-1-enyl]-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecan-13-one
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@H]1[C@H](/C=C\CCc3ccccc3)OC(=O)CN1C2(C)C
InChIInChI=1S/C24H33NO3/c1-17-13-14-19-21(15-17)28-23-20(27-22(26)16-25(23)24(19,2)3)12-8-7-11-18-9-5-4-6-10-18/h4-6,8-10,12,17,19-21,23H,7,11,13-16H2,1-3H3/b12-8-/t17-,19-,20+,21-,23+/m1/s1
InChIKeyAGBKDLBVEDKRRN-MCKTZINRSA-N
XLogP4.34
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.53
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,6R,8R,10S,11S)-2,2,6-trimethyl-11-[(Z)-4-phenylbut-1-enyl]-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecan-13-one with MolForge

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Related Compounds

(3S,6R,11S)-2,2,6,11-tetramethyl-9-oxa-1-azatetracyclo[8.8.0.03,8.012,17]octadeca-12,14,16-triene
CID 101098058
(3S,6R,11S)-11-ethyl-2,2,6-trimethyl-9-oxa-1-azatetracyclo[8.8.0.03,8.012,17]octadeca-12,14,16-triene
CID 101098048
(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
(3S,6R,8R,10S,11R,14S,15R)-12-benzyl-2,2,6,14-tetramethyl-9,13-dioxa-1,12-diazatetracyclo[8.6.0.03,8.011,15]hexadecane
CID 11842799
(3S,6R,8R,10S,11S,12R,14R)-2,2,6-trimethyl-12-phenyl-9-oxa-1-azatetracyclo[8.5.0.03,8.011,14]pentadecan-15-one
CID 10882333
(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-2-[(E)-2-phenylethenyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 11653690
(3S,6R,11S)-2,2,6-trimethyl-11-propan-2-yl-9-oxa-1-azatetracyclo[8.8.0.03,8.012,17]octadeca-12,14,16-triene
CID 101098050
(3S,6R,8R,10S,11R,15R)-2,2,6-trimethyl-12-phenyl-9-oxa-1,12-diazatetracyclo[8.6.0.03,8.011,15]hexadecane
CID 102272059
(1S,8R,15R)-8-benzyl-8,11,11,15-tetramethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene
CID 134996779
(8R,12S,15R,17R)-8,11,11,15-tetramethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene
CID 101098036
(1S,2R,8S,9S,10R,14S,17R,19R)-10,13,13,17-tetramethyl-9-phenyl-20-oxa-3,12-diazapentacyclo[10.8.0.02,10.03,8.014,19]icosane
CID 11844861
(3S,6R,8R,10S,11S,13S)-2,2,6-trimethyl-11-phenyl-13-(phenylselanylmethyl)-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane
CID 11991747

Frequently Asked Questions

What is the IUPAC name of (3S,6R,8R,10S,11S)-2,2,6-trimethyl-11-[(Z)-4-phenylbut-1-enyl]-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecan-13-one?
The IUPAC name of (3S,6R,8R,10S,11S)-2,2,6-trimethyl-11-[(Z)-4-phenylbut-1-enyl]-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecan-13-one (CID 53244058) is (3S,6R,8R,10S,11S)-2,2,6-trimethyl-11-[(Z)-4-phenylbut-1-enyl]-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecan-13-one.
What is the SMILES notation for (3S,6R,8R,10S,11S)-2,2,6-trimethyl-11-[(Z)-4-phenylbut-1-enyl]-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecan-13-one?
The canonical SMILES for (3S,6R,8R,10S,11S)-2,2,6-trimethyl-11-[(Z)-4-phenylbut-1-enyl]-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecan-13-one is C[C@@H]1CC[C@@H]2[C@@H](C1)O[C@H]1[C@H](/C=C\CCc3ccccc3)OC(=O)CN1C2(C)C.
What is the InChIKey of (3S,6R,8R,10S,11S)-2,2,6-trimethyl-11-[(Z)-4-phenylbut-1-enyl]-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecan-13-one?
The InChIKey is AGBKDLBVEDKRRN-MCKTZINRSA-N. The full InChI is InChI=1S/C24H33NO3/c1-17-13-14-19-21(15-17)28-23-20(27-22(26)16-25(23)24(19,2)3)12-8-7-11-18-9-5-4-6-10-18/h4-6,8-10,12,17,19-21,23H,7,11,13-16H2,1-3H3/b12-8-/t17-,19-,20+,21-,23+/m1/s1.
What are the key properties of (3S,6R,8R,10S,11S)-2,2,6-trimethyl-11-[(Z)-4-phenylbut-1-enyl]-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecan-13-one?
(3S,6R,8R,10S,11S)-2,2,6-trimethyl-11-[(Z)-4-phenylbut-1-enyl]-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecan-13-one has a molecular weight of 383.53 g/mol, XLogP of 4.34, 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,11S)-2,2,6-trimethyl-11-[(Z)-4-phenylbut-1-enyl]-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecan-13-one is sourced from PubChem (CID 53244058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).