(1R,2R,6S,7S,14R)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-4,4-dimethyl-3,5-dioxa-8-azatetracyclo[6.6.0.02,6.010,14]tetradec-10-en-12-one

C18H25NO5 — CID 135019547

IUPAC(1R,2R,6S,7S,14R)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-4,4-dimethyl-3,5-dioxa-8-azatetracyclo[6.6.0.02,6.010,14]tetradec-10-en-12-one
SMILESCC1(C)OCC([C@H]2[C@@H]3OC(C)(C)O[C@@H]3[C@H]3[C@@H]4CC(=O)C=C4CN32)O1
InChIInChI=1S/C18H25NO5/c1-17(2)21-8-12(22-17)14-16-15(23-18(3,4)24-16)13-11-6-10(20)5-9(11)7-19(13)14/h5,11-16H,6-8H2,1-4H3/t11-,12?,13-,14+,15-,16+/m1/s1
InChIKeyTXQBSFHTVAXXSR-SQABHXLBSA-N
MW335.40 g/mol
LogP1.24
Rot. Bonds1

About (1R,2R,6S,7S,14R)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-4,4-dimethyl-3,5-dioxa-8-azatetracyclo[6.6.0.02,6.010,14]tetradec-10-en-12-one

(1R,2R,6S,7S,14R)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-4,4-dimethyl-3,5-dioxa-8-azatetracyclo[6.6.0.02,6.010,14]tetradec-10-en-12-one (PubChem CID 135019547) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is (1R,2R,6S,7S,14R)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-4,4-dimethyl-3,5-dioxa-8-azatetracyclo[6.6.0.02,6.010,14]tetradec-10-en-12-one.

Molecular Properties

Compound Name(1R,2R,6S,7S,14R)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-4,4-dimethyl-3,5-dioxa-8-azatetracyclo[6.6.0.02,6.010,14]tetradec-10-en-12-one
PubChem CID135019547
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name(1R,2R,6S,7S,14R)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-4,4-dimethyl-3,5-dioxa-8-azatetracyclo[6.6.0.02,6.010,14]tetradec-10-en-12-one
SMILESCC1(C)OCC([C@H]2[C@@H]3OC(C)(C)O[C@@H]3[C@H]3[C@@H]4CC(=O)C=C4CN32)O1
InChIInChI=1S/C18H25NO5/c1-17(2)21-8-12(22-17)14-16-15(23-18(3,4)24-16)13-11-6-10(20)5-9(11)7-19(13)14/h5,11-16H,6-8H2,1-4H3/t11-,12?,13-,14+,15-,16+/m1/s1
InChIKeyTXQBSFHTVAXXSR-SQABHXLBSA-N
XLogP1.24
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R,2R,6S,7S,14R)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-4,4-dimethyl-3,5-dioxa-8-azatetracyclo[6.6.0.02,6.010,14]tetradec-10-en-12-one with MolForge

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Related Compounds

(3aR,4S,6S,6aS)-4-(dichloromethyl)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 72736054
(3aS,4S,8aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,5,8,8a-tetrahydro-3aH-cyclopenta[f][1,3]benzodioxole
CID 15304837
(4R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 122385251
(4S,5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 12651668
(3aS,6R,6aR)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 7107167
(6S,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 90733947
2-[(3aS,6aR)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetonitrile
CID 102228590
(3aR,4R,7R,7aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one
CID 14466796
[(1R,2R,6S,7S,10R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecan-10-yl] acetate
CID 135028280
[(1S,2S,6R,7R,10S)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecan-10-yl] acetate
CID 132500897
1-[(1R,2S,6R,7S,8R)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]pyrrolidine-2,5-dione
CID 101157560
(4R,5R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5-[(2R)-3-methyloxiran-2-yl]-1,3-dioxolane
CID 102250343

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7S,14R)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-4,4-dimethyl-3,5-dioxa-8-azatetracyclo[6.6.0.02,6.010,14]tetradec-10-en-12-one?
The IUPAC name of (1R,2R,6S,7S,14R)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-4,4-dimethyl-3,5-dioxa-8-azatetracyclo[6.6.0.02,6.010,14]tetradec-10-en-12-one (CID 135019547) is (1R,2R,6S,7S,14R)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-4,4-dimethyl-3,5-dioxa-8-azatetracyclo[6.6.0.02,6.010,14]tetradec-10-en-12-one.
What is the SMILES notation for (1R,2R,6S,7S,14R)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-4,4-dimethyl-3,5-dioxa-8-azatetracyclo[6.6.0.02,6.010,14]tetradec-10-en-12-one?
The canonical SMILES for (1R,2R,6S,7S,14R)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-4,4-dimethyl-3,5-dioxa-8-azatetracyclo[6.6.0.02,6.010,14]tetradec-10-en-12-one is CC1(C)OCC([C@H]2[C@@H]3OC(C)(C)O[C@@H]3[C@H]3[C@@H]4CC(=O)C=C4CN32)O1.
What is the InChIKey of (1R,2R,6S,7S,14R)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-4,4-dimethyl-3,5-dioxa-8-azatetracyclo[6.6.0.02,6.010,14]tetradec-10-en-12-one?
The InChIKey is TXQBSFHTVAXXSR-SQABHXLBSA-N. The full InChI is InChI=1S/C18H25NO5/c1-17(2)21-8-12(22-17)14-16-15(23-18(3,4)24-16)13-11-6-10(20)5-9(11)7-19(13)14/h5,11-16H,6-8H2,1-4H3/t11-,12?,13-,14+,15-,16+/m1/s1.
What are the key properties of (1R,2R,6S,7S,14R)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-4,4-dimethyl-3,5-dioxa-8-azatetracyclo[6.6.0.02,6.010,14]tetradec-10-en-12-one?
(1R,2R,6S,7S,14R)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-4,4-dimethyl-3,5-dioxa-8-azatetracyclo[6.6.0.02,6.010,14]tetradec-10-en-12-one has a molecular weight of 335.40 g/mol, XLogP of 1.24, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7S,14R)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-4,4-dimethyl-3,5-dioxa-8-azatetracyclo[6.6.0.02,6.010,14]tetradec-10-en-12-one is sourced from PubChem (CID 135019547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).