(1R,3R,4R,5R,9R,12R)-8,8,12-trimethyl-4-propan-2-yl-5-prop-1-en-2-yl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecan-4-ol

C20H35NO2 — CID 71483109

IUPAC(1R,3R,4R,5R,9R,12R)-8,8,12-trimethyl-4-propan-2-yl-5-prop-1-en-2-yl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecan-4-ol
SMILESC=C(C)[C@@H]1CN2[C@H](O[C@@H]3C[C@H](C)CC[C@@H]3C2(C)C)[C@@]1(O)C(C)C
InChIInChI=1S/C20H35NO2/c1-12(2)16-11-21-18(20(16,22)13(3)4)23-17-10-14(5)8-9-15(17)19(21,6)7/h13-18,22H,1,8-11H2,2-7H3/t14-,15+,16+,17-,18-,20-/m1/s1
InChIKeyCPVLSYSZJIGTFE-IACFOHHFSA-N
MW321.51 g/mol
LogP3.82
Rot. Bonds2

About (1R,3R,4R,5R,9R,12R)-8,8,12-trimethyl-4-propan-2-yl-5-prop-1-en-2-yl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecan-4-ol

(1R,3R,4R,5R,9R,12R)-8,8,12-trimethyl-4-propan-2-yl-5-prop-1-en-2-yl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecan-4-ol (PubChem CID 71483109) has the molecular formula C20H35NO2 and a molecular weight of 321.51 g/mol. Its IUPAC name is (1R,3R,4R,5R,9R,12R)-8,8,12-trimethyl-4-propan-2-yl-5-prop-1-en-2-yl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecan-4-ol.

Molecular Properties

Compound Name(1R,3R,4R,5R,9R,12R)-8,8,12-trimethyl-4-propan-2-yl-5-prop-1-en-2-yl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecan-4-ol
PubChem CID71483109
Molecular FormulaC20H35NO2
Molecular Weight321.51 g/mol
Exact Mass321.27
IUPAC Name(1R,3R,4R,5R,9R,12R)-8,8,12-trimethyl-4-propan-2-yl-5-prop-1-en-2-yl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecan-4-ol
SMILESC=C(C)[C@@H]1CN2[C@H](O[C@@H]3C[C@H](C)CC[C@@H]3C2(C)C)[C@@]1(O)C(C)C
InChIInChI=1S/C20H35NO2/c1-12(2)16-11-21-18(20(16,22)13(3)4)23-17-10-14(5)8-9-15(17)19(21,6)7/h13-18,22H,1,8-11H2,2-7H3/t14-,15+,16+,17-,18-,20-/m1/s1
InChIKeyCPVLSYSZJIGTFE-IACFOHHFSA-N
XLogP3.82
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.51
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,3R,4R,5R,9R,12R)-8,8,12-trimethyl-4-propan-2-yl-5-prop-1-en-2-yl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecan-4-ol with MolForge

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Launch Full Analysis

Related Compounds

(3S,4R,5R,12R)-8,8,12-trimethyl-4-propan-2-yl-5-prop-1-en-2-yl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecan-4-ol
CID 102342869
(1R,3S,4R,5S,9S,12R)-8,8,12-trimethyl-4-phenyl-5-prop-1-en-2-yl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecan-4-ol
CID 11121812
8,8,12-trimethyl-4-phenyl-5-propan-2-yl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecan-4-ol
CID 75299890
(3S,4S,5R,12R)-8,8,12-trimethyl-4-phenyl-5-propan-2-yl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecan-4-ol
CID 102342872
(3S,6R,8R,10S,11S,13S)-2,2,6,11-tetramethyl-11-phenyl-13-propan-2-yl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane
CID 11991839
(1R,3S,5S,9S,12R)-5-ethyl-8,8,12-trimethyl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecane
CID 10753264
(3S,6R,8R,10S,13R)-13-ethyl-2,2,6-trimethyl-9-oxa-1-azatricyclo[8.4.0.03,8]tetradecane
CID 101079391
(1R,2S,4R,6R,9S,13S,15R)-6,10,10,13-tetramethyl-3,18-dioxa-11-azapentacyclo[13.2.1.01,13.02,11.04,9]octadec-16-ene
CID 101018304
(1R,3S,4S,9S,12R)-4-ethyl-8,8,12-trimethyl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecane
CID 10538734
(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
1-[(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-methylpropan-1-one
CID 11415150
(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

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4R,5R,9R,12R)-8,8,12-trimethyl-4-propan-2-yl-5-prop-1-en-2-yl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecan-4-ol?
The IUPAC name of (1R,3R,4R,5R,9R,12R)-8,8,12-trimethyl-4-propan-2-yl-5-prop-1-en-2-yl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecan-4-ol (CID 71483109) is (1R,3R,4R,5R,9R,12R)-8,8,12-trimethyl-4-propan-2-yl-5-prop-1-en-2-yl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecan-4-ol.
What is the SMILES notation for (1R,3R,4R,5R,9R,12R)-8,8,12-trimethyl-4-propan-2-yl-5-prop-1-en-2-yl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecan-4-ol?
The canonical SMILES for (1R,3R,4R,5R,9R,12R)-8,8,12-trimethyl-4-propan-2-yl-5-prop-1-en-2-yl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecan-4-ol is C=C(C)[C@@H]1CN2[C@H](O[C@@H]3C[C@H](C)CC[C@@H]3C2(C)C)[C@@]1(O)C(C)C.
What is the InChIKey of (1R,3R,4R,5R,9R,12R)-8,8,12-trimethyl-4-propan-2-yl-5-prop-1-en-2-yl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecan-4-ol?
The InChIKey is CPVLSYSZJIGTFE-IACFOHHFSA-N. The full InChI is InChI=1S/C20H35NO2/c1-12(2)16-11-21-18(20(16,22)13(3)4)23-17-10-14(5)8-9-15(17)19(21,6)7/h13-18,22H,1,8-11H2,2-7H3/t14-,15+,16+,17-,18-,20-/m1/s1.
What are the key properties of (1R,3R,4R,5R,9R,12R)-8,8,12-trimethyl-4-propan-2-yl-5-prop-1-en-2-yl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecan-4-ol?
(1R,3R,4R,5R,9R,12R)-8,8,12-trimethyl-4-propan-2-yl-5-prop-1-en-2-yl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecan-4-ol has a molecular weight of 321.51 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4R,5R,9R,12R)-8,8,12-trimethyl-4-propan-2-yl-5-prop-1-en-2-yl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecan-4-ol is sourced from PubChem (CID 71483109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).