(1S,2S,3R,8S,9R,13R)-11,11-dimethyl-7-methylidene-3-phenylmethoxy-10,12,14-trioxa-5-azatetracyclo[6.6.0.02,5.09,13]tetradecan-4-one

C20H23NO5 — CID 12991019

IUPAC(1S,2S,3R,8S,9R,13R)-11,11-dimethyl-7-methylidene-3-phenylmethoxy-10,12,14-trioxa-5-azatetracyclo[6.6.0.02,5.09,13]tetradecan-4-one
SMILESC=C1CN2C(=O)[C@H](OCc3ccccc3)[C@@H]2[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]12
InChIInChI=1S/C20H23NO5/c1-11-9-21-14(15-13(11)16-19(24-15)26-20(2,3)25-16)17(18(21)22)23-10-12-7-5-4-6-8-12/h4-8,13-17,19H,1,9-10H2,2-3H3/t13-,14-,15-,16+,17+,19+/m0/s1
InChIKeyNOAKGSRFRQWTEC-SQZHQNNWSA-N
MW357.41 g/mol
LogP1.85
Rot. Bonds3

About (1S,2S,3R,8S,9R,13R)-11,11-dimethyl-7-methylidene-3-phenylmethoxy-10,12,14-trioxa-5-azatetracyclo[6.6.0.02,5.09,13]tetradecan-4-one

(1S,2S,3R,8S,9R,13R)-11,11-dimethyl-7-methylidene-3-phenylmethoxy-10,12,14-trioxa-5-azatetracyclo[6.6.0.02,5.09,13]tetradecan-4-one (PubChem CID 12991019) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is (1S,2S,3R,8S,9R,13R)-11,11-dimethyl-7-methylidene-3-phenylmethoxy-10,12,14-trioxa-5-azatetracyclo[6.6.0.02,5.09,13]tetradecan-4-one.

Molecular Properties

Compound Name(1S,2S,3R,8S,9R,13R)-11,11-dimethyl-7-methylidene-3-phenylmethoxy-10,12,14-trioxa-5-azatetracyclo[6.6.0.02,5.09,13]tetradecan-4-one
PubChem CID12991019
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Name(1S,2S,3R,8S,9R,13R)-11,11-dimethyl-7-methylidene-3-phenylmethoxy-10,12,14-trioxa-5-azatetracyclo[6.6.0.02,5.09,13]tetradecan-4-one
SMILESC=C1CN2C(=O)[C@H](OCc3ccccc3)[C@@H]2[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]12
InChIInChI=1S/C20H23NO5/c1-11-9-21-14(15-13(11)16-19(24-15)26-20(2,3)25-16)17(18(21)22)23-10-12-7-5-4-6-8-12/h4-8,13-17,19H,1,9-10H2,2-3H3/t13-,14-,15-,16+,17+,19+/m0/s1
InChIKeyNOAKGSRFRQWTEC-SQZHQNNWSA-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,2S,3R,8S,9R,13R)-11,11-dimethyl-7-methylidene-3-phenylmethoxy-10,12,14-trioxa-5-azatetracyclo[6.6.0.02,5.09,13]tetradecan-4-one with MolForge

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Related Compounds

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(7S,9R,9aR,9bS)-9-hydroxy-2,2-dimethyl-7-(2-phenylmethoxyethyl)-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one
CID 59100048
(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
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(3aR,9R,9aR,9bS)-2,2-dimethyl-9-phenylmethoxy-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one
CID 10403529
(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
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(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
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(3aS,9R,9aR,9bS)-2,2-dimethyl-9-phenylmethoxy-6,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-4-one
CID 11244026
(3aR,7S,9R,9aR,9bS)-9-hydroxy-2,2-dimethyl-7-(2-phenylmethoxyethyl)-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one
CID 12080725
(3aR,7R,9R,9aR,9bS)-9-hydroxy-2,2-dimethyl-7-(2-phenylmethoxyethyl)-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one
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(1S,2S,3R,8S,9R,13R)-11,11-dimethyl-7-methylidene-3-phenoxy-10,12,14-trioxa-5-azatetracyclo[6.6.0.02,5.09,13]tetradecan-4-one
CID 12991018
(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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,8S,9R,13R)-11,11-dimethyl-7-methylidene-3-phenylmethoxy-10,12,14-trioxa-5-azatetracyclo[6.6.0.02,5.09,13]tetradecan-4-one?
The IUPAC name of (1S,2S,3R,8S,9R,13R)-11,11-dimethyl-7-methylidene-3-phenylmethoxy-10,12,14-trioxa-5-azatetracyclo[6.6.0.02,5.09,13]tetradecan-4-one (CID 12991019) is (1S,2S,3R,8S,9R,13R)-11,11-dimethyl-7-methylidene-3-phenylmethoxy-10,12,14-trioxa-5-azatetracyclo[6.6.0.02,5.09,13]tetradecan-4-one.
What is the SMILES notation for (1S,2S,3R,8S,9R,13R)-11,11-dimethyl-7-methylidene-3-phenylmethoxy-10,12,14-trioxa-5-azatetracyclo[6.6.0.02,5.09,13]tetradecan-4-one?
The canonical SMILES for (1S,2S,3R,8S,9R,13R)-11,11-dimethyl-7-methylidene-3-phenylmethoxy-10,12,14-trioxa-5-azatetracyclo[6.6.0.02,5.09,13]tetradecan-4-one is C=C1CN2C(=O)[C@H](OCc3ccccc3)[C@@H]2[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]12.
What is the InChIKey of (1S,2S,3R,8S,9R,13R)-11,11-dimethyl-7-methylidene-3-phenylmethoxy-10,12,14-trioxa-5-azatetracyclo[6.6.0.02,5.09,13]tetradecan-4-one?
The InChIKey is NOAKGSRFRQWTEC-SQZHQNNWSA-N. The full InChI is InChI=1S/C20H23NO5/c1-11-9-21-14(15-13(11)16-19(24-15)26-20(2,3)25-16)17(18(21)22)23-10-12-7-5-4-6-8-12/h4-8,13-17,19H,1,9-10H2,2-3H3/t13-,14-,15-,16+,17+,19+/m0/s1.
What are the key properties of (1S,2S,3R,8S,9R,13R)-11,11-dimethyl-7-methylidene-3-phenylmethoxy-10,12,14-trioxa-5-azatetracyclo[6.6.0.02,5.09,13]tetradecan-4-one?
(1S,2S,3R,8S,9R,13R)-11,11-dimethyl-7-methylidene-3-phenylmethoxy-10,12,14-trioxa-5-azatetracyclo[6.6.0.02,5.09,13]tetradecan-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,2S,3R,8S,9R,13R)-11,11-dimethyl-7-methylidene-3-phenylmethoxy-10,12,14-trioxa-5-azatetracyclo[6.6.0.02,5.09,13]tetradecan-4-one is sourced from PubChem (CID 12991019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).