(1S,2R,3S,9S,10R,14R)-12,12-dimethyl-3-phenylmethoxy-11,13,15-trioxa-5-azatetracyclo[7.6.0.02,5.010,14]pentadec-7-en-4-one

C20H23NO5 — CID 12991020

IUPAC(1S,2R,3S,9S,10R,14R)-12,12-dimethyl-3-phenylmethoxy-11,13,15-trioxa-5-azatetracyclo[7.6.0.02,5.010,14]pentadec-7-en-4-one
SMILESCC1(C)O[C@H]2O[C@H]3[C@H](C=CCN4C(=O)[C@@H](OCc5ccccc5)[C@@H]34)[C@H]2O1
InChIInChI=1S/C20H23NO5/c1-20(2)25-16-13-9-6-10-21-14(15(13)24-19(16)26-20)17(18(21)22)23-11-12-7-4-3-5-8-12/h3-9,13-17,19H,10-11H2,1-2H3/t13-,14+,15-,16+,17-,19+/m0/s1
InChIKeyNONYWYZDKPMCOK-OUWVOHMFSA-N
MW357.41 g/mol
LogP1.85
Rot. Bonds3

About (1S,2R,3S,9S,10R,14R)-12,12-dimethyl-3-phenylmethoxy-11,13,15-trioxa-5-azatetracyclo[7.6.0.02,5.010,14]pentadec-7-en-4-one

(1S,2R,3S,9S,10R,14R)-12,12-dimethyl-3-phenylmethoxy-11,13,15-trioxa-5-azatetracyclo[7.6.0.02,5.010,14]pentadec-7-en-4-one (PubChem CID 12991020) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is (1S,2R,3S,9S,10R,14R)-12,12-dimethyl-3-phenylmethoxy-11,13,15-trioxa-5-azatetracyclo[7.6.0.02,5.010,14]pentadec-7-en-4-one.

Molecular Properties

Compound Name(1S,2R,3S,9S,10R,14R)-12,12-dimethyl-3-phenylmethoxy-11,13,15-trioxa-5-azatetracyclo[7.6.0.02,5.010,14]pentadec-7-en-4-one
PubChem CID12991020
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Name(1S,2R,3S,9S,10R,14R)-12,12-dimethyl-3-phenylmethoxy-11,13,15-trioxa-5-azatetracyclo[7.6.0.02,5.010,14]pentadec-7-en-4-one
SMILESCC1(C)O[C@H]2O[C@H]3[C@H](C=CCN4C(=O)[C@@H](OCc5ccccc5)[C@@H]34)[C@H]2O1
InChIInChI=1S/C20H23NO5/c1-20(2)25-16-13-9-6-10-21-14(15(13)24-19(16)26-20)17(18(21)22)23-11-12-7-4-3-5-8-12/h3-9,13-17,19H,10-11H2,1-2H3/t13-,14+,15-,16+,17-,19+/m0/s1
InChIKeyNONYWYZDKPMCOK-OUWVOHMFSA-N
XLogP1.85
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2R,3S,9S,10R,14R)-12,12-dimethyl-3-phenylmethoxy-11,13,15-trioxa-5-azatetracyclo[7.6.0.02,5.010,14]pentadec-7-en-4-one with MolForge

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Related Compounds

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8,8-dimethyl-1-phenoxyoctahydroazeto[1,2-a][1,3]dioxolo[4',5':4,5]furo[2,3-c]azepin-2(1H)-one
CID 132470832
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CID 10139550
N-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-N-(3-methoxypropyl)cyclohexanecarboxamide
CID 59922389
(3S,4R)-1-benzyl-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-one
CID 10050235
(3R,4S)-1-but-3-enyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-one
CID 10664246
(3S,4R)-1-benzyl-3-phenylmethoxy-4-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]azetidin-2-one
CID 10720041
(3S,4R)-4-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-benzyl-3-phenylmethoxyazetidin-2-one
CID 10741706
[(2R)-1-[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-4-oxoazetidin-1-yl]pent-4-en-2-yl] (2S)-2-acetyloxy-2-phenylacetate
CID 10742675
[(2R)-1-[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-4-oxoazetidin-1-yl]pent-4-en-2-yl] (2R)-2-acetyloxy-2-phenylacetate
CID 10766423
ethyl (3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(dimethylamino)propanoate
CID 10992876
methyl 3-[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidin-1-yl]propanoate
CID 11122037

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,9S,10R,14R)-12,12-dimethyl-3-phenylmethoxy-11,13,15-trioxa-5-azatetracyclo[7.6.0.02,5.010,14]pentadec-7-en-4-one?
The IUPAC name of (1S,2R,3S,9S,10R,14R)-12,12-dimethyl-3-phenylmethoxy-11,13,15-trioxa-5-azatetracyclo[7.6.0.02,5.010,14]pentadec-7-en-4-one (CID 12991020) is (1S,2R,3S,9S,10R,14R)-12,12-dimethyl-3-phenylmethoxy-11,13,15-trioxa-5-azatetracyclo[7.6.0.02,5.010,14]pentadec-7-en-4-one.
What is the SMILES notation for (1S,2R,3S,9S,10R,14R)-12,12-dimethyl-3-phenylmethoxy-11,13,15-trioxa-5-azatetracyclo[7.6.0.02,5.010,14]pentadec-7-en-4-one?
The canonical SMILES for (1S,2R,3S,9S,10R,14R)-12,12-dimethyl-3-phenylmethoxy-11,13,15-trioxa-5-azatetracyclo[7.6.0.02,5.010,14]pentadec-7-en-4-one is CC1(C)O[C@H]2O[C@H]3[C@H](C=CCN4C(=O)[C@@H](OCc5ccccc5)[C@@H]34)[C@H]2O1.
What is the InChIKey of (1S,2R,3S,9S,10R,14R)-12,12-dimethyl-3-phenylmethoxy-11,13,15-trioxa-5-azatetracyclo[7.6.0.02,5.010,14]pentadec-7-en-4-one?
The InChIKey is NONYWYZDKPMCOK-OUWVOHMFSA-N. The full InChI is InChI=1S/C20H23NO5/c1-20(2)25-16-13-9-6-10-21-14(15(13)24-19(16)26-20)17(18(21)22)23-11-12-7-4-3-5-8-12/h3-9,13-17,19H,10-11H2,1-2H3/t13-,14+,15-,16+,17-,19+/m0/s1.
What are the key properties of (1S,2R,3S,9S,10R,14R)-12,12-dimethyl-3-phenylmethoxy-11,13,15-trioxa-5-azatetracyclo[7.6.0.02,5.010,14]pentadec-7-en-4-one?
(1S,2R,3S,9S,10R,14R)-12,12-dimethyl-3-phenylmethoxy-11,13,15-trioxa-5-azatetracyclo[7.6.0.02,5.010,14]pentadec-7-en-4-one has a molecular weight of 357.41 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,9S,10R,14R)-12,12-dimethyl-3-phenylmethoxy-11,13,15-trioxa-5-azatetracyclo[7.6.0.02,5.010,14]pentadec-7-en-4-one is sourced from PubChem (CID 12991020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).