(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

C27H35NO4 — CID 11259170

IUPAC(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
SMILESCOc1ccc([C@@H]2N3[C@@H](O[C@@H]4C[C@H](C)CC[C@H]4C3(C)C)[C@]2(O)c2ccccc2)cc1OC
InChIInChI=1S/C27H35NO4/c1-17-11-13-20-22(15-17)32-25-27(29,19-9-7-6-8-10-19)24(28(25)26(20,2)3)18-12-14-21(30-4)23(16-18)31-5/h6-10,12,14,16-17,20,22,24-25,29H,11,13,15H2,1-5H3/t17-,20-,22-,24+,25+,27+/m1/s1
InChIKeyGDTVPSHFVIYUTN-MRTVJQLFSA-N
MW437.58 g/mol
LogP4.89
Rot. Bonds4

About (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

(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 (PubChem CID 11259170) has the molecular formula C27H35NO4 and a molecular weight of 437.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11259170
Molecular FormulaC27H35NO4
Molecular Weight437.58 g/mol
Exact Mass437.26
IUPAC Name(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
SMILESCOc1ccc([C@@H]2N3[C@@H](O[C@@H]4C[C@H](C)CC[C@H]4C3(C)C)[C@]2(O)c2ccccc2)cc1OC
InChIInChI=1S/C27H35NO4/c1-17-11-13-20-22(15-17)32-25-27(29,19-9-7-6-8-10-19)24(28(25)26(20,2)3)18-12-14-21(30-4)23(16-18)31-5/h6-10,12,14,16-17,20,22,24-25,29H,11,13,15H2,1-5H3/t17-,20-,22-,24+,25+,27+/m1/s1
InChIKeyGDTVPSHFVIYUTN-MRTVJQLFSA-N
XLogP4.89
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
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
N-[(2R,4R,4aS,7R,8aR)-2-(3,4-dimethoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-phenylacetamide
CID 155987267
(2R,4aR,7R,8aR)-2-(4-hydroxy-3-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol
CID 162658423
(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
4-[(4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-2-yl]-2-methoxyphenol
CID 59592158
(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
2-[4-[(2R,4R,4aS,7R,8aR)-4-acetamido-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]-2-methoxyphenoxy]acetamide
CID 110142482
N-[(2R,4S,4aS,7R,8aR)-2-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide
CID 110153104
(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
N-[(2R,4S,4aS,7R,8aR)-2-[3-(difluoromethoxy)-4-methoxyphenyl]-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-methylpropanamide
CID 110153090

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc([C@@H]2N3[C@@H](O[C@@H]4C[C@H](C)CC[C@H]4C3(C)C)[C@]2(O)c2ccccc2)cc1OC.
What is the InChIKey of (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?
The InChIKey is GDTVPSHFVIYUTN-MRTVJQLFSA-N. The full InChI is InChI=1S/C27H35NO4/c1-17-11-13-20-22(15-17)32-25-27(29,19-9-7-6-8-10-19)24(28(25)26(20,2)3)18-12-14-21(30-4)23(16-18)31-5/h6-10,12,14,16-17,20,22,24-25,29H,11,13,15H2,1-5H3/t17-,20-,22-,24+,25+,27+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 437.58 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11259170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).