(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

C20H35NO2 — CID 102342869

IUPAC(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
SMILESC=C(C)[C@@H]1CN2[C@@H](OC3C[C@H](C)CCC3C2(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-FRUMLJPSSA-N
MW321.51 g/mol
LogP3.82
Rot. Bonds2

About (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

(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 (PubChem CID 102342869) has the molecular formula C20H35NO2 and a molecular weight of 321.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID102342869
Molecular FormulaC20H35NO2
Molecular Weight321.51 g/mol
Exact Mass321.27
IUPAC Name(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
SMILESC=C(C)[C@@H]1CN2[C@@H](OC3C[C@H](C)CCC3C2(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-FRUMLJPSSA-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 (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(C)[C@@H]1CN2[C@@H](OC3C[C@H](C)CCC3C2(C)C)[C@@]1(O)C(C)C.
What is the InChIKey of (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?
The InChIKey is CPVLSYSZJIGTFE-FRUMLJPSSA-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 (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?
(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 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 (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 is sourced from PubChem (CID 102342869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).