(1R,2S,9S,12S,13S,15R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-9-(2-diazoacetyl)-15-[(E)-hex-4-enoyl]-12-[(E)-oct-6-enyl]-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-diene-4,6-dione

C37H50N2O8Si — CID 135531106

IUPAC(1R,2S,9S,12S,13S,15R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-9-(2-diazoacetyl)-15-[(E)-hex-4-enoyl]-12-[(E)-oct-6-enyl]-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-diene-4,6-dione
SMILESC/C=C/CCCCC[C@@H]1C=C2[C@]34O[C@H](O[Si](C)(C)C(C)(C)C)[C@]2(C(=O)C=[N+]=[N-])CC2=C(C(=O)OC2=O)[C@@H]3[C@H]1C[C@H](C(=O)CC/C=C/C)O4
InChIInChI=1S/C37H50N2O8Si/c1-8-10-12-13-14-16-17-23-19-28-36(29(41)22-39-38)21-25-30(33(43)44-32(25)42)31-24(23)20-27(26(40)18-15-11-9-2)45-37(28,31)46-34(36)47-48(6,7)35(3,4)5/h8-11,19,22-24,27,31,34H,12-18,20-21H2,1-7H3/b10-8+,11-9+/t23-,24+,27-,31+,34-,36-,37+/m1/s1
InChIKeyZMSFAAVVDZLAOP-DKLYDLFNSA-N
MW678.90 g/mol
LogP6.73
Rot. Bonds14

About (1R,2S,9S,12S,13S,15R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-9-(2-diazoacetyl)-15-[(E)-hex-4-enoyl]-12-[(E)-oct-6-enyl]-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-diene-4,6-dione

(1R,2S,9S,12S,13S,15R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-9-(2-diazoacetyl)-15-[(E)-hex-4-enoyl]-12-[(E)-oct-6-enyl]-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-diene-4,6-dione (PubChem CID 135531106) has the molecular formula C37H50N2O8Si and a molecular weight of 678.90 g/mol. Its IUPAC name is (1R,2S,9S,12S,13S,15R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-9-(2-diazoacetyl)-15-[(E)-hex-4-enoyl]-12-[(E)-oct-6-enyl]-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-diene-4,6-dione.

Molecular Properties

Compound Name(1R,2S,9S,12S,13S,15R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-9-(2-diazoacetyl)-15-[(E)-hex-4-enoyl]-12-[(E)-oct-6-enyl]-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-diene-4,6-dione
PubChem CID135531106
Molecular FormulaC37H50N2O8Si
Molecular Weight678.90 g/mol
Exact Mass678.33
IUPAC Name(1R,2S,9S,12S,13S,15R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-9-(2-diazoacetyl)-15-[(E)-hex-4-enoyl]-12-[(E)-oct-6-enyl]-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-diene-4,6-dione
SMILESC/C=C/CCCCC[C@@H]1C=C2[C@]34O[C@H](O[Si](C)(C)C(C)(C)C)[C@]2(C(=O)C=[N+]=[N-])CC2=C(C(=O)OC2=O)[C@@H]3[C@H]1C[C@H](C(=O)CC/C=C/C)O4
InChIInChI=1S/C37H50N2O8Si/c1-8-10-12-13-14-16-17-23-19-28-36(29(41)22-39-38)21-25-30(33(43)44-32(25)42)31-24(23)20-27(26(40)18-15-11-9-2)45-37(28,31)46-34(36)47-48(6,7)35(3,4)5/h8-11,19,22-24,27,31,34H,12-18,20-21H2,1-7H3/b10-8+,11-9+/t23-,24+,27-,31+,34-,36-,37+/m1/s1
InChIKeyZMSFAAVVDZLAOP-DKLYDLFNSA-N
XLogP6.73
TPSA141.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.90
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (1R,2S,9S,12S,13S,15R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-9-(2-diazoacetyl)-15-[(E)-hex-4-enoyl]-12-[(E)-oct-6-enyl]-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-diene-4,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,9S,12S,13S,15R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-9-(2-diazoacetyl)-15-[(E)-hex-4-enoyl]-12-[(E)-oct-6-enyl]-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-diene-4,6-dione?
The IUPAC name of (1R,2S,9S,12S,13S,15R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-9-(2-diazoacetyl)-15-[(E)-hex-4-enoyl]-12-[(E)-oct-6-enyl]-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-diene-4,6-dione (CID 135531106) is (1R,2S,9S,12S,13S,15R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-9-(2-diazoacetyl)-15-[(E)-hex-4-enoyl]-12-[(E)-oct-6-enyl]-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-diene-4,6-dione.
What is the SMILES notation for (1R,2S,9S,12S,13S,15R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-9-(2-diazoacetyl)-15-[(E)-hex-4-enoyl]-12-[(E)-oct-6-enyl]-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-diene-4,6-dione?
The canonical SMILES for (1R,2S,9S,12S,13S,15R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-9-(2-diazoacetyl)-15-[(E)-hex-4-enoyl]-12-[(E)-oct-6-enyl]-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-diene-4,6-dione is C/C=C/CCCCC[C@@H]1C=C2[C@]34O[C@H](O[Si](C)(C)C(C)(C)C)[C@]2(C(=O)C=[N+]=[N-])CC2=C(C(=O)OC2=O)[C@@H]3[C@H]1C[C@H](C(=O)CC/C=C/C)O4.
What is the InChIKey of (1R,2S,9S,12S,13S,15R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-9-(2-diazoacetyl)-15-[(E)-hex-4-enoyl]-12-[(E)-oct-6-enyl]-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-diene-4,6-dione?
The InChIKey is ZMSFAAVVDZLAOP-DKLYDLFNSA-N. The full InChI is InChI=1S/C37H50N2O8Si/c1-8-10-12-13-14-16-17-23-19-28-36(29(41)22-39-38)21-25-30(33(43)44-32(25)42)31-24(23)20-27(26(40)18-15-11-9-2)45-37(28,31)46-34(36)47-48(6,7)35(3,4)5/h8-11,19,22-24,27,31,34H,12-18,20-21H2,1-7H3/b10-8+,11-9+/t23-,24+,27-,31+,34-,36-,37+/m1/s1.
What are the key properties of (1R,2S,9S,12S,13S,15R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-9-(2-diazoacetyl)-15-[(E)-hex-4-enoyl]-12-[(E)-oct-6-enyl]-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-diene-4,6-dione?
(1R,2S,9S,12S,13S,15R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-9-(2-diazoacetyl)-15-[(E)-hex-4-enoyl]-12-[(E)-oct-6-enyl]-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-diene-4,6-dione has a molecular weight of 678.90 g/mol, XLogP of 6.73, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,9S,12S,13S,15R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-9-(2-diazoacetyl)-15-[(E)-hex-4-enoyl]-12-[(E)-oct-6-enyl]-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-diene-4,6-dione is sourced from PubChem (CID 135531106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).