(1R,2R,4R,8R,9S,12R)-14-benzyl-6,6-dimethyl-3,5,7,13-tetraoxa-14-azatetracyclo[10.2.1.02,9.04,8]pentadecan-9-ol

C19H25NO5 — CID 11002528

IUPAC(1R,2R,4R,8R,9S,12R)-14-benzyl-6,6-dimethyl-3,5,7,13-tetraoxa-14-azatetracyclo[10.2.1.02,9.04,8]pentadecan-9-ol
SMILESCC1(C)O[C@H]2O[C@@H]3[C@H]4C[C@@H](CC[C@@]3(O)[C@H]2O1)ON4Cc1ccccc1
InChIInChI=1S/C19H25NO5/c1-18(2)23-16-17(24-18)22-15-14-10-13(8-9-19(15,16)21)25-20(14)11-12-6-4-3-5-7-12/h3-7,13-17,21H,8-11H2,1-2H3/t13-,14-,15-,16+,17-,19+/m1/s1
InChIKeyRELPVQDBJNEKGK-AKOCFDCFSA-N
MW347.41 g/mol
LogP1.96
Rot. Bonds2

About (1R,2R,4R,8R,9S,12R)-14-benzyl-6,6-dimethyl-3,5,7,13-tetraoxa-14-azatetracyclo[10.2.1.02,9.04,8]pentadecan-9-ol

(1R,2R,4R,8R,9S,12R)-14-benzyl-6,6-dimethyl-3,5,7,13-tetraoxa-14-azatetracyclo[10.2.1.02,9.04,8]pentadecan-9-ol (PubChem CID 11002528) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is (1R,2R,4R,8R,9S,12R)-14-benzyl-6,6-dimethyl-3,5,7,13-tetraoxa-14-azatetracyclo[10.2.1.02,9.04,8]pentadecan-9-ol.

Molecular Properties

Compound Name(1R,2R,4R,8R,9S,12R)-14-benzyl-6,6-dimethyl-3,5,7,13-tetraoxa-14-azatetracyclo[10.2.1.02,9.04,8]pentadecan-9-ol
PubChem CID11002528
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Name(1R,2R,4R,8R,9S,12R)-14-benzyl-6,6-dimethyl-3,5,7,13-tetraoxa-14-azatetracyclo[10.2.1.02,9.04,8]pentadecan-9-ol
SMILESCC1(C)O[C@H]2O[C@@H]3[C@H]4C[C@@H](CC[C@@]3(O)[C@H]2O1)ON4Cc1ccccc1
InChIInChI=1S/C19H25NO5/c1-18(2)23-16-17(24-18)22-15-14-10-13(8-9-19(15,16)21)25-20(14)11-12-6-4-3-5-7-12/h3-7,13-17,21H,8-11H2,1-2H3/t13-,14-,15-,16+,17-,19+/m1/s1
InChIKeyRELPVQDBJNEKGK-AKOCFDCFSA-N
XLogP1.96
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,2R,4R,8R,9S,12R)-14-benzyl-6,6-dimethyl-3,5,7,13-tetraoxa-14-azatetracyclo[10.2.1.02,9.04,8]pentadecan-9-ol with MolForge

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Related Compounds

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CID 10861032
(1S,2S,6S,8S,9R,13R)-3-benzyl-11,11-dimethyl-4,10,12,14-tetraoxa-3-azatetracyclo[6.6.0.02,6.09,13]tetradecane
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CID 102454934
(2S,4R,6R)-2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-phenyl-7-oxa-1-azabicyclo[2.2.1]heptane
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Furodioxazocin
CID 122399609
(5S,6'R)-7-benzyl-2',2'-dimethyl-6'-phenylmethoxyspiro[3,8-dioxa-7-azabicyclo[4.2.1]nonane-5,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]
CID 134845332
5-[[(3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-hydroxyamino]-2-methyl-5-phenylpent-3-yn-2-ol
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CID 134973998
CID 134973998
(1R,2S,4S,8S,9R,12S)-14-benzyl-6,6-dimethyl-3,5,7,10,13-pentaoxa-14-azatetracyclo[10.2.1.02,9.04,8]pentadecane
CID 139090985
(1S,3'aR,5S,6R,6'R,6'aR)-7-benzyl-2',2'-dimethyl-6'-phenylmethoxyspiro[3,8-dioxa-7-azabicyclo[4.2.1]nonane-5,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]
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Oxazocinyl acetate
CID 139094060
(1R,2S,6S,8R,9R,13R)-3-benzyl-11,11-dimethyl-4,10,12,14-tetraoxa-3-azatetracyclo[6.6.0.02,6.09,13]tetradecan-8-ol
CID 101934718

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R,8R,9S,12R)-14-benzyl-6,6-dimethyl-3,5,7,13-tetraoxa-14-azatetracyclo[10.2.1.02,9.04,8]pentadecan-9-ol?
The IUPAC name of (1R,2R,4R,8R,9S,12R)-14-benzyl-6,6-dimethyl-3,5,7,13-tetraoxa-14-azatetracyclo[10.2.1.02,9.04,8]pentadecan-9-ol (CID 11002528) is (1R,2R,4R,8R,9S,12R)-14-benzyl-6,6-dimethyl-3,5,7,13-tetraoxa-14-azatetracyclo[10.2.1.02,9.04,8]pentadecan-9-ol.
What is the SMILES notation for (1R,2R,4R,8R,9S,12R)-14-benzyl-6,6-dimethyl-3,5,7,13-tetraoxa-14-azatetracyclo[10.2.1.02,9.04,8]pentadecan-9-ol?
The canonical SMILES for (1R,2R,4R,8R,9S,12R)-14-benzyl-6,6-dimethyl-3,5,7,13-tetraoxa-14-azatetracyclo[10.2.1.02,9.04,8]pentadecan-9-ol is CC1(C)O[C@H]2O[C@@H]3[C@H]4C[C@@H](CC[C@@]3(O)[C@H]2O1)ON4Cc1ccccc1.
What is the InChIKey of (1R,2R,4R,8R,9S,12R)-14-benzyl-6,6-dimethyl-3,5,7,13-tetraoxa-14-azatetracyclo[10.2.1.02,9.04,8]pentadecan-9-ol?
The InChIKey is RELPVQDBJNEKGK-AKOCFDCFSA-N. The full InChI is InChI=1S/C19H25NO5/c1-18(2)23-16-17(24-18)22-15-14-10-13(8-9-19(15,16)21)25-20(14)11-12-6-4-3-5-7-12/h3-7,13-17,21H,8-11H2,1-2H3/t13-,14-,15-,16+,17-,19+/m1/s1.
What are the key properties of (1R,2R,4R,8R,9S,12R)-14-benzyl-6,6-dimethyl-3,5,7,13-tetraoxa-14-azatetracyclo[10.2.1.02,9.04,8]pentadecan-9-ol?
(1R,2R,4R,8R,9S,12R)-14-benzyl-6,6-dimethyl-3,5,7,13-tetraoxa-14-azatetracyclo[10.2.1.02,9.04,8]pentadecan-9-ol has a molecular weight of 347.41 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R,8R,9S,12R)-14-benzyl-6,6-dimethyl-3,5,7,13-tetraoxa-14-azatetracyclo[10.2.1.02,9.04,8]pentadecan-9-ol is sourced from PubChem (CID 11002528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).