(3S,6R,8R,10S,11S)-2,2,6-trimethyl-11-propan-2-yl-9-oxa-1-azatricyclo[8.5.0.03,8]pentadec-13-en-11-ol

C19H33NO2 — CID 11185895

IUPAC(3S,6R,8R,10S,11S)-2,2,6-trimethyl-11-propan-2-yl-9-oxa-1-azatricyclo[8.5.0.03,8]pentadec-13-en-11-ol
SMILESCC(C)[C@@]1(O)CC=CCN2[C@H]1O[C@@H]1C[C@H](C)CC[C@H]1C2(C)C
InChIInChI=1S/C19H33NO2/c1-13(2)19(21)10-6-7-11-20-17(19)22-16-12-14(3)8-9-15(16)18(20,4)5/h6-7,13-17,21H,8-12H2,1-5H3/t14-,15-,16-,17+,19+/m1/s1
InChIKeyZBCVHBJYNQODRH-RXYDEIHYSA-N
MW307.48 g/mol
LogP3.58
Rot. Bonds1

About (3S,6R,8R,10S,11S)-2,2,6-trimethyl-11-propan-2-yl-9-oxa-1-azatricyclo[8.5.0.03,8]pentadec-13-en-11-ol

(3S,6R,8R,10S,11S)-2,2,6-trimethyl-11-propan-2-yl-9-oxa-1-azatricyclo[8.5.0.03,8]pentadec-13-en-11-ol (PubChem CID 11185895) has the molecular formula C19H33NO2 and a molecular weight of 307.48 g/mol. Its IUPAC name is (3S,6R,8R,10S,11S)-2,2,6-trimethyl-11-propan-2-yl-9-oxa-1-azatricyclo[8.5.0.03,8]pentadec-13-en-11-ol.

Molecular Properties

Compound Name(3S,6R,8R,10S,11S)-2,2,6-trimethyl-11-propan-2-yl-9-oxa-1-azatricyclo[8.5.0.03,8]pentadec-13-en-11-ol
PubChem CID11185895
Molecular FormulaC19H33NO2
Molecular Weight307.48 g/mol
Exact Mass307.25
IUPAC Name(3S,6R,8R,10S,11S)-2,2,6-trimethyl-11-propan-2-yl-9-oxa-1-azatricyclo[8.5.0.03,8]pentadec-13-en-11-ol
SMILESCC(C)[C@@]1(O)CC=CCN2[C@H]1O[C@@H]1C[C@H](C)CC[C@H]1C2(C)C
InChIInChI=1S/C19H33NO2/c1-13(2)19(21)10-6-7-11-20-17(19)22-16-12-14(3)8-9-15(16)18(20,4)5/h6-7,13-17,21H,8-12H2,1-5H3/t14-,15-,16-,17+,19+/m1/s1
InChIKeyZBCVHBJYNQODRH-RXYDEIHYSA-N
XLogP3.58
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.48
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,6R,8R,10S,11S)-2,2,6-trimethyl-11-propan-2-yl-9-oxa-1-azatricyclo[8.5.0.03,8]pentadec-13-en-11-ol with MolForge

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Related Compounds

(4aS,8aS)-2-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-1,3,4,4a,5,8-hexahydroisoquinolin-8a-ol
CID 10662543
(4aR,8aR)-2-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-1,3,4,4a,5,8-hexahydroisoquinolin-8a-ol
CID 10804684
[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-(3-methylbut-2-enyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]methanol
CID 10934882
(3S,6R,8R,10S,11S,14Z)-2,2,6-trimethyl-11-propan-2-yl-9-oxa-1-azatricyclo[8.6.0.03,8]hexadec-14-en-11-ol
CID 11151397
(3S)-3-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2-methylhex-5-en-3-ol
CID 11256153
(3S)-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-3-propan-2-yl-4,7-dihydro-2H-azepin-3-ol
CID 11404105
(3S)-3-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2-methylhept-6-en-3-ol
CID 11484877
(1S,4aR,8R,8aS)-8-ethyl-2-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-1-methyl-1,3,4,4a,5,8-hexahydroisoquinolin-8a-ol
CID 11792094
[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]methanol
CID 12966631

Frequently Asked Questions

What is the IUPAC name of (3S,6R,8R,10S,11S)-2,2,6-trimethyl-11-propan-2-yl-9-oxa-1-azatricyclo[8.5.0.03,8]pentadec-13-en-11-ol?
The IUPAC name of (3S,6R,8R,10S,11S)-2,2,6-trimethyl-11-propan-2-yl-9-oxa-1-azatricyclo[8.5.0.03,8]pentadec-13-en-11-ol (CID 11185895) is (3S,6R,8R,10S,11S)-2,2,6-trimethyl-11-propan-2-yl-9-oxa-1-azatricyclo[8.5.0.03,8]pentadec-13-en-11-ol.
What is the SMILES notation for (3S,6R,8R,10S,11S)-2,2,6-trimethyl-11-propan-2-yl-9-oxa-1-azatricyclo[8.5.0.03,8]pentadec-13-en-11-ol?
The canonical SMILES for (3S,6R,8R,10S,11S)-2,2,6-trimethyl-11-propan-2-yl-9-oxa-1-azatricyclo[8.5.0.03,8]pentadec-13-en-11-ol is CC(C)[C@@]1(O)CC=CCN2[C@H]1O[C@@H]1C[C@H](C)CC[C@H]1C2(C)C.
What is the InChIKey of (3S,6R,8R,10S,11S)-2,2,6-trimethyl-11-propan-2-yl-9-oxa-1-azatricyclo[8.5.0.03,8]pentadec-13-en-11-ol?
The InChIKey is ZBCVHBJYNQODRH-RXYDEIHYSA-N. The full InChI is InChI=1S/C19H33NO2/c1-13(2)19(21)10-6-7-11-20-17(19)22-16-12-14(3)8-9-15(16)18(20,4)5/h6-7,13-17,21H,8-12H2,1-5H3/t14-,15-,16-,17+,19+/m1/s1.
What are the key properties of (3S,6R,8R,10S,11S)-2,2,6-trimethyl-11-propan-2-yl-9-oxa-1-azatricyclo[8.5.0.03,8]pentadec-13-en-11-ol?
(3S,6R,8R,10S,11S)-2,2,6-trimethyl-11-propan-2-yl-9-oxa-1-azatricyclo[8.5.0.03,8]pentadec-13-en-11-ol has a molecular weight of 307.48 g/mol, XLogP of 3.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,8R,10S,11S)-2,2,6-trimethyl-11-propan-2-yl-9-oxa-1-azatricyclo[8.5.0.03,8]pentadec-13-en-11-ol is sourced from PubChem (CID 11185895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).