(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

C20H35NO2 — CID 11151397

IUPAC(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
SMILESCC(C)[C@@]1(O)CC/C=C\CN2[C@H]1O[C@@H]1C[C@H](C)CC[C@H]1C2(C)C
InChIInChI=1S/C20H35NO2/c1-14(2)20(22)11-7-6-8-12-21-18(20)23-17-13-15(3)9-10-16(17)19(21,4)5/h6,8,14-18,22H,7,9-13H2,1-5H3/b8-6-/t15-,16-,17-,18+,20+/m1/s1
InChIKeyCQMXUQVPLAQMPL-YEUBLOEWSA-N
MW321.51 g/mol
LogP3.97
Rot. Bonds1

About (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

(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 (PubChem CID 11151397) has the molecular formula C20H35NO2 and a molecular weight of 321.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11151397
Molecular FormulaC20H35NO2
Molecular Weight321.51 g/mol
Exact Mass321.27
IUPAC Name(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
SMILESCC(C)[C@@]1(O)CC/C=C\CN2[C@H]1O[C@@H]1C[C@H](C)CC[C@H]1C2(C)C
InChIInChI=1S/C20H35NO2/c1-14(2)20(22)11-7-6-8-12-21-18(20)23-17-13-15(3)9-10-16(17)19(21,4)5/h6,8,14-18,22H,7,9-13H2,1-5H3/b8-6-/t15-,16-,17-,18+,20+/m1/s1
InChIKeyCQMXUQVPLAQMPL-YEUBLOEWSA-N
XLogP3.97
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.51
LogP ≤ 53.97
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,14Z)-2,2,6-trimethyl-11-propan-2-yl-9-oxa-1-azatricyclo[8.6.0.03,8]hexadec-14-en-11-ol with MolForge

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Related Compounds

[(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)-2,2,6-trimethyl-11-propan-2-yl-9-oxa-1-azatricyclo[8.5.0.03,8]pentadec-13-en-11-ol
CID 11185895
(1R,3S,4R,5S,8S,11R)-5-ethenyl-7,7,11-trimethyl-2-oxa-6-azatricyclo[6.4.0.03,6]dodecan-4-ol
CID 11230484
(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,6Z)-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-3-propan-2-yl-2,4,5,8-tetrahydroazocin-3-ol
CID 11427289
(1R,3S,4S,5S,8S,11R)-5-ethenyl-7,7,11-trimethyl-2-oxa-6-azatricyclo[6.4.0.03,6]dodecan-4-ol
CID 11470739
(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
[(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,14Z)-2,2,6-trimethyl-11-propan-2-yl-9-oxa-1-azatricyclo[8.6.0.03,8]hexadec-14-en-11-ol?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@@]1(O)CC/C=C\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,11S,14Z)-2,2,6-trimethyl-11-propan-2-yl-9-oxa-1-azatricyclo[8.6.0.03,8]hexadec-14-en-11-ol?
The InChIKey is CQMXUQVPLAQMPL-YEUBLOEWSA-N. The full InChI is InChI=1S/C20H35NO2/c1-14(2)20(22)11-7-6-8-12-21-18(20)23-17-13-15(3)9-10-16(17)19(21,4)5/h6,8,14-18,22H,7,9-13H2,1-5H3/b8-6-/t15-,16-,17-,18+,20+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 321.51 g/mol, XLogP of 3.97, 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,14Z)-2,2,6-trimethyl-11-propan-2-yl-9-oxa-1-azatricyclo[8.6.0.03,8]hexadec-14-en-11-ol is sourced from PubChem (CID 11151397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).