(1R,12S,13R,17R)-3-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-15,15-dimethyl-11,14,16,18-tetraoxa-3-azatetracyclo[10.6.0.04,9.013,17]octadeca-4(9),5,7-triene

C24H27NO7 — CID 11669376

IUPAC(1R,12S,13R,17R)-3-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-15,15-dimethyl-11,14,16,18-tetraoxa-3-azatetracyclo[10.6.0.04,9.013,17]octadeca-4(9),5,7-triene
SMILESCOc1ccc2c(c1)CO[C@@H]1[C@H]3OC(C)(C)O[C@H]3O[C@@H]1CN2Cc1ccc2c(c1)OCO2
InChIInChI=1S/C24H27NO7/c1-24(2)31-22-21-20(30-23(22)32-24)11-25(10-14-4-7-18-19(8-14)29-13-28-18)17-6-5-16(26-3)9-15(17)12-27-21/h4-9,20-23H,10-13H2,1-3H3/t20-,21+,22-,23-/m1/s1
InChIKeyWUDZZKRHAKJHAC-KAOXLYBCSA-N
MW441.48 g/mol
LogP3.21
Rot. Bonds3

About (1R,12S,13R,17R)-3-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-15,15-dimethyl-11,14,16,18-tetraoxa-3-azatetracyclo[10.6.0.04,9.013,17]octadeca-4(9),5,7-triene

(1R,12S,13R,17R)-3-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-15,15-dimethyl-11,14,16,18-tetraoxa-3-azatetracyclo[10.6.0.04,9.013,17]octadeca-4(9),5,7-triene (PubChem CID 11669376) has the molecular formula C24H27NO7 and a molecular weight of 441.48 g/mol. Its IUPAC name is (1R,12S,13R,17R)-3-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-15,15-dimethyl-11,14,16,18-tetraoxa-3-azatetracyclo[10.6.0.04,9.013,17]octadeca-4(9),5,7-triene.

Molecular Properties

Compound Name(1R,12S,13R,17R)-3-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-15,15-dimethyl-11,14,16,18-tetraoxa-3-azatetracyclo[10.6.0.04,9.013,17]octadeca-4(9),5,7-triene
PubChem CID11669376
Molecular FormulaC24H27NO7
Molecular Weight441.48 g/mol
Exact Mass441.18
IUPAC Name(1R,12S,13R,17R)-3-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-15,15-dimethyl-11,14,16,18-tetraoxa-3-azatetracyclo[10.6.0.04,9.013,17]octadeca-4(9),5,7-triene
SMILESCOc1ccc2c(c1)CO[C@@H]1[C@H]3OC(C)(C)O[C@H]3O[C@@H]1CN2Cc1ccc2c(c1)OCO2
InChIInChI=1S/C24H27NO7/c1-24(2)31-22-21-20(30-23(22)32-24)11-25(10-14-4-7-18-19(8-14)29-13-28-18)17-6-5-16(26-3)9-15(17)12-27-21/h4-9,20-23H,10-13H2,1-3H3/t20-,21+,22-,23-/m1/s1
InChIKeyWUDZZKRHAKJHAC-KAOXLYBCSA-N
XLogP3.21
TPSA67.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze (1R,12S,13R,17R)-3-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-15,15-dimethyl-11,14,16,18-tetraoxa-3-azatetracyclo[10.6.0.04,9.013,17]octadeca-4(9),5,7-triene with MolForge

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Related Compounds

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CID 11067674
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CID 178186573
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CID 178188002
N-[(3aR,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-(1,3-benzodioxol-5-yl)propanamide
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2-[(3aR,4S,7R,7aS)-4-(1,3-benzodioxol-5-yl)-7-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-yl]ethanol
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Frequently Asked Questions

What is the IUPAC name of (1R,12S,13R,17R)-3-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-15,15-dimethyl-11,14,16,18-tetraoxa-3-azatetracyclo[10.6.0.04,9.013,17]octadeca-4(9),5,7-triene?
The IUPAC name of (1R,12S,13R,17R)-3-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-15,15-dimethyl-11,14,16,18-tetraoxa-3-azatetracyclo[10.6.0.04,9.013,17]octadeca-4(9),5,7-triene (CID 11669376) is (1R,12S,13R,17R)-3-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-15,15-dimethyl-11,14,16,18-tetraoxa-3-azatetracyclo[10.6.0.04,9.013,17]octadeca-4(9),5,7-triene.
What is the SMILES notation for (1R,12S,13R,17R)-3-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-15,15-dimethyl-11,14,16,18-tetraoxa-3-azatetracyclo[10.6.0.04,9.013,17]octadeca-4(9),5,7-triene?
The canonical SMILES for (1R,12S,13R,17R)-3-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-15,15-dimethyl-11,14,16,18-tetraoxa-3-azatetracyclo[10.6.0.04,9.013,17]octadeca-4(9),5,7-triene is COc1ccc2c(c1)CO[C@@H]1[C@H]3OC(C)(C)O[C@H]3O[C@@H]1CN2Cc1ccc2c(c1)OCO2.
What is the InChIKey of (1R,12S,13R,17R)-3-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-15,15-dimethyl-11,14,16,18-tetraoxa-3-azatetracyclo[10.6.0.04,9.013,17]octadeca-4(9),5,7-triene?
The InChIKey is WUDZZKRHAKJHAC-KAOXLYBCSA-N. The full InChI is InChI=1S/C24H27NO7/c1-24(2)31-22-21-20(30-23(22)32-24)11-25(10-14-4-7-18-19(8-14)29-13-28-18)17-6-5-16(26-3)9-15(17)12-27-21/h4-9,20-23H,10-13H2,1-3H3/t20-,21+,22-,23-/m1/s1.
What are the key properties of (1R,12S,13R,17R)-3-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-15,15-dimethyl-11,14,16,18-tetraoxa-3-azatetracyclo[10.6.0.04,9.013,17]octadeca-4(9),5,7-triene?
(1R,12S,13R,17R)-3-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-15,15-dimethyl-11,14,16,18-tetraoxa-3-azatetracyclo[10.6.0.04,9.013,17]octadeca-4(9),5,7-triene has a molecular weight of 441.48 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12S,13R,17R)-3-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-15,15-dimethyl-11,14,16,18-tetraoxa-3-azatetracyclo[10.6.0.04,9.013,17]octadeca-4(9),5,7-triene is sourced from PubChem (CID 11669376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).