(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

C23H29NO3 — CID 11451452

IUPAC(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
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H]1N([C@@H](c3ccccc3)[C@@]1(O)c1ccco1)C2(C)C
InChIInChI=1S/C23H29NO3/c1-15-11-12-17-18(14-15)27-21-23(25,19-10-7-13-26-19)20(24(21)22(17,2)3)16-8-5-4-6-9-16/h4-10,13,15,17-18,20-21,25H,11-12,14H2,1-3H3/t15-,17-,18-,20+,21+,23+/m1/s1
InChIKeyLPRRJMGXXWHTFR-DSLXZWMUSA-N
MW367.49 g/mol
LogP4.46
Rot. Bonds2

About (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

(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 (PubChem CID 11451452) has the molecular formula C23H29NO3 and a molecular weight of 367.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11451452
Molecular FormulaC23H29NO3
Molecular Weight367.49 g/mol
Exact Mass367.21
IUPAC Name(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
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H]1N([C@@H](c3ccccc3)[C@@]1(O)c1ccco1)C2(C)C
InChIInChI=1S/C23H29NO3/c1-15-11-12-17-18(14-15)27-21-23(25,19-10-7-13-26-19)20(24(21)22(17,2)3)16-8-5-4-6-9-16/h4-10,13,15,17-18,20-21,25H,11-12,14H2,1-3H3/t15-,17-,18-,20+,21+,23+/m1/s1
InChIKeyLPRRJMGXXWHTFR-DSLXZWMUSA-N
XLogP4.46
TPSA45.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
(3S,6R,8R,10S,11S,12R,14R)-2,2,6-trimethyl-12-phenyl-9-oxa-1-azatetracyclo[8.5.0.03,8.011,14]pentadecan-15-one
CID 10882333
(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
(S)-[(2S,4aS,7R,8aR)-3-[(E)-but-2-enyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-phenylmethanol
CID 11991618
(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
(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
(1S,5S,8R,10R,12S,13R,14S,15R)-4,4,8-trimethyl-14-phenyl-11,18-dioxa-3-azapentacyclo[13.2.1.01,13.03,12.05,10]octadec-16-ene
CID 10690214
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H]1N([C@@H](c3ccccc3)[C@@]1(O)c1ccco1)C2(C)C.
What is the InChIKey of (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?
The InChIKey is LPRRJMGXXWHTFR-DSLXZWMUSA-N. The full InChI is InChI=1S/C23H29NO3/c1-15-11-12-17-18(14-15)27-21-23(25,19-10-7-13-26-19)20(24(21)22(17,2)3)16-8-5-4-6-9-16/h4-10,13,15,17-18,20-21,25H,11-12,14H2,1-3H3/t15-,17-,18-,20+,21+,23+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 367.49 g/mol, XLogP of 4.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11451452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).