(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

C19H21NO5 — CID 12991018

IUPAC(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
SMILESC=C1CN2C(=O)[C@H](Oc3ccccc3)[C@@H]2[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]12
InChIInChI=1S/C19H21NO5/c1-10-9-20-13(16(17(20)21)22-11-7-5-4-6-8-11)14-12(10)15-18(23-14)25-19(2,3)24-15/h4-8,12-16,18H,1,9H2,2-3H3/t12-,13-,14-,15+,16+,18+/m0/s1
InChIKeyIJFZPEYBVQJRAF-VVHNNWHFSA-N
MW343.38 g/mol
LogP1.71
Rot. Bonds2

About (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

(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 (PubChem CID 12991018) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID12991018
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Name(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
SMILESC=C1CN2C(=O)[C@H](Oc3ccccc3)[C@@H]2[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]12
InChIInChI=1S/C19H21NO5/c1-10-9-20-13(16(17(20)21)22-11-7-5-4-6-8-11)14-12(10)15-18(23-14)25-19(2,3)24-15/h4-8,12-16,18H,1,9H2,2-3H3/t12-,13-,14-,15+,16+,18+/m0/s1
InChIKeyIJFZPEYBVQJRAF-VVHNNWHFSA-N
XLogP1.71
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.71
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-phenoxy-10,12,14-trioxa-5-azatetracyclo[6.6.0.02,5.09,13]tetradecan-4-one with MolForge

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Related Compounds

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
(3S,4R)-1-[(3aS,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-phenoxy-4-[(E)-2-phenylethenyl]azetidin-2-one
CID 9541933
(3S,4R)-1-[(3aS,5S,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-phenoxy-4-[(E)-2-phenylethenyl]azetidin-2-one
CID 9541934
(3S,4R)-1-[(3aS,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-phenoxy-4-[(E)-2-phenylethenyl]azetidin-2-one
CID 9541936
(3S,4R)-1-[(3aS,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-phenoxy-4-[(E)-2-phenylethenyl]azetidin-2-one
CID 9541938
1-[5-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-phenoxy-4-(2-phenylvinyl)-2-azetidinone
CID 11842241
(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
(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
(3S,4S)-4-[(3aR,5R,6R,6aS)-6-iodo-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-phenoxy-1-prop-2-ynylazetidin-2-one
CID 12992161
(1S,2R,3S,9S,10R,14R)-12,12-dimethyl-3-phenoxy-11,13,15-trioxa-5-azatetracyclo[7.6.0.02,5.010,14]pentadec-7-en-4-one
CID 12992162
(1S,2R,3S,9S,10R,14R)-12,12-dimethyl-3-phenoxy-11,13,15-trioxa-5-azatetracyclo[7.6.0.02,5.010,14]pentadecan-4-one
CID 12992163
(3R,4R)-4-[(3aR,5R,6R,6aS)-6-iodo-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-phenoxy-1-prop-2-ynylazetidin-2-one
CID 12992166

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1CN2C(=O)[C@H](Oc3ccccc3)[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-phenoxy-10,12,14-trioxa-5-azatetracyclo[6.6.0.02,5.09,13]tetradecan-4-one?
The InChIKey is IJFZPEYBVQJRAF-VVHNNWHFSA-N. The full InChI is InChI=1S/C19H21NO5/c1-10-9-20-13(16(17(20)21)22-11-7-5-4-6-8-11)14-12(10)15-18(23-14)25-19(2,3)24-15/h4-8,12-16,18H,1,9H2,2-3H3/t12-,13-,14-,15+,16+,18+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 343.38 g/mol, XLogP of 1.71, 2 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-phenoxy-10,12,14-trioxa-5-azatetracyclo[6.6.0.02,5.09,13]tetradecan-4-one is sourced from PubChem (CID 12991018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).