(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

C23H33NO2 — CID 11121812

IUPAC(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
SMILESC=C(C)[C@H]1CN2[C@@H](O[C@@H]3C[C@H](C)CC[C@H]3C2(C)C)[C@]1(O)c1ccccc1
InChIInChI=1S/C23H33NO2/c1-15(2)19-14-24-21(23(19,25)17-9-7-6-8-10-17)26-20-13-16(3)11-12-18(20)22(24,4)5/h6-10,16,18-21,25H,1,11-14H2,2-5H3/t16-,18-,19-,20-,21+,23+/m1/s1
InChIKeyNWVIKISDFSIVKG-YZGHALFISA-N
MW355.52 g/mol
LogP4.32
Rot. Bonds2

About (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

(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 (PubChem CID 11121812) has the molecular formula C23H33NO2 and a molecular weight of 355.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11121812
Molecular FormulaC23H33NO2
Molecular Weight355.52 g/mol
Exact Mass355.25
IUPAC Name(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
SMILESC=C(C)[C@H]1CN2[C@@H](O[C@@H]3C[C@H](C)CC[C@H]3C2(C)C)[C@]1(O)c1ccccc1
InChIInChI=1S/C23H33NO2/c1-15(2)19-14-24-21(23(19,25)17-9-7-6-8-10-17)26-20-13-16(3)11-12-18(20)22(24,4)5/h6-10,16,18-21,25H,1,11-14H2,2-5H3/t16-,18-,19-,20-,21+,23+/m1/s1
InChIKeyNWVIKISDFSIVKG-YZGHALFISA-N
XLogP4.32
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.52
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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
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,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,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
(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,4S,5S,8S,11R)-5-(3,4-dimethoxyphenyl)-7,7,11-trimethyl-4-phenyl-2-oxa-6-azatricyclo[6.4.0.03,6]dodecan-4-ol
CID 11259170
(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
(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
(1R,3S,4R,5S,8S,11R)-4-(furan-2-yl)-7,7,11-trimethyl-5-phenyl-2-oxa-6-azatricyclo[6.4.0.03,6]dodecan-4-ol
CID 11451452
(3S,6R,8R,10S,11S,14S)-2,2,6,11-tetramethyl-12,12-diphenyl-9-oxa-1-azatetracyclo[8.5.0.03,8.011,14]pentadecan-15-one
CID 101253321
(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
(3S,6R,8R,10S,11S)-2,2,6-trimethyl-11-phenylspiro[9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane-13,1'-cyclohexane]
CID 11991838

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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)c1ccccc1.
What is the InChIKey of (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?
The InChIKey is NWVIKISDFSIVKG-YZGHALFISA-N. The full InChI is InChI=1S/C23H33NO2/c1-15(2)19-14-24-21(23(19,25)17-9-7-6-8-10-17)26-20-13-16(3)11-12-18(20)22(24,4)5/h6-10,16,18-21,25H,1,11-14H2,2-5H3/t16-,18-,19-,20-,21+,23+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 355.52 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11121812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).