(4aS,8aS,9S)-4a-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione;(1S,8S,9S,11R)-8-(dimethylamino)-13-(hydroxymethyl)-4-phenylmethoxy-6,14-dioxa-5-azatetracyclo[9.2.1.01,9.03,7]tetradeca-3(7),4-dien-2-one

C47H58N4O10Si — CID 157393829

IUPAC(4aS,8aS,9S)-4a-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione;(1S,8S,9S,11R)-8-(dimethylamino)-13-(hydroxymethyl)-4-phenylmethoxy-6,14-dioxa-5-azatetracyclo[9.2.1.01,9.03,7]tetradeca-3(7),4-dien-2-one
SMILESCN(C)[C@@H]1c2onc(OCc3ccccc3)c2C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(=O)C=CC[C@@H]12.CN(C)[C@@H]1c2onc(OCc3ccccc3)c2C(=O)[C@@]23O[C@@H](CC2CO)C[C@@H]13
InChIInChI=1S/C26H34N2O5Si.C21H24N2O5/c1-25(2,3)34(6,7)33-26-18(14-11-15-19(26)29)21(28(4)5)22-20(23(26)30)24(27-32-22)31-16-17-12-9-8-10-13-17;1-23(2)17-15-9-14-8-13(10-24)21(15,27-14)19(25)16-18(17)28-22-20(16)26-11-12-6-4-3-5-7-12/h8-13,15,18,21H,14,16H2,1-7H3;3-7,13-15,17,24H,8-11H2,1-2H3/t18-,21-,26-;13?,14-,15-,17-,21+/m00/s1
InChIKeyBMIILQCZEQCVSK-DRCDBKTNSA-N
MW867.09 g/mol
LogP7.17
Rot. Bonds11

About (4aS,8aS,9S)-4a-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione;(1S,8S,9S,11R)-8-(dimethylamino)-13-(hydroxymethyl)-4-phenylmethoxy-6,14-dioxa-5-azatetracyclo[9.2.1.01,9.03,7]tetradeca-3(7),4-dien-2-one

(4aS,8aS,9S)-4a-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione;(1S,8S,9S,11R)-8-(dimethylamino)-13-(hydroxymethyl)-4-phenylmethoxy-6,14-dioxa-5-azatetracyclo[9.2.1.01,9.03,7]tetradeca-3(7),4-dien-2-one (PubChem CID 157393829) has the molecular formula C47H58N4O10Si and a molecular weight of 867.09 g/mol. Its IUPAC name is (4aS,8aS,9S)-4a-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione;(1S,8S,9S,11R)-8-(dimethylamino)-13-(hydroxymethyl)-4-phenylmethoxy-6,14-dioxa-5-azatetracyclo[9.2.1.01,9.03,7]tetradeca-3(7),4-dien-2-one.

Molecular Properties

Compound Name(4aS,8aS,9S)-4a-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione;(1S,8S,9S,11R)-8-(dimethylamino)-13-(hydroxymethyl)-4-phenylmethoxy-6,14-dioxa-5-azatetracyclo[9.2.1.01,9.03,7]tetradeca-3(7),4-dien-2-one
PubChem CID157393829
Molecular FormulaC47H58N4O10Si
Molecular Weight867.09 g/mol
Exact Mass866.39
IUPAC Name(4aS,8aS,9S)-4a-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione;(1S,8S,9S,11R)-8-(dimethylamino)-13-(hydroxymethyl)-4-phenylmethoxy-6,14-dioxa-5-azatetracyclo[9.2.1.01,9.03,7]tetradeca-3(7),4-dien-2-one
SMILESCN(C)[C@@H]1c2onc(OCc3ccccc3)c2C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(=O)C=CC[C@@H]12.CN(C)[C@@H]1c2onc(OCc3ccccc3)c2C(=O)[C@@]23O[C@@H](CC2CO)C[C@@H]13
InChIInChI=1S/C26H34N2O5Si.C21H24N2O5/c1-25(2,3)34(6,7)33-26-18(14-11-15-19(26)29)21(28(4)5)22-20(23(26)30)24(27-32-22)31-16-17-12-9-8-10-13-17;1-23(2)17-15-9-14-8-13(10-24)21(15,27-14)19(25)16-18(17)28-22-20(16)26-11-12-6-4-3-5-7-12/h8-13,15,18,21H,14,16H2,1-7H3;3-7,13-15,17,24H,8-11H2,1-2H3/t18-,21-,26-;13?,14-,15-,17-,21+/m00/s1
InChIKeyBMIILQCZEQCVSK-DRCDBKTNSA-N
XLogP7.17
TPSA166.90 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500867.09
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (4aS,8aS,9S)-4a-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione;(1S,8S,9S,11R)-8-(dimethylamino)-13-(hydroxymethyl)-4-phenylmethoxy-6,14-dioxa-5-azatetracyclo[9.2.1.01,9.03,7]tetradeca-3(7),4-dien-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS,9S)-4a-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione;(1S,8S,9S,11R)-8-(dimethylamino)-13-(hydroxymethyl)-4-phenylmethoxy-6,14-dioxa-5-azatetracyclo[9.2.1.01,9.03,7]tetradeca-3(7),4-dien-2-one?
The IUPAC name of (4aS,8aS,9S)-4a-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione;(1S,8S,9S,11R)-8-(dimethylamino)-13-(hydroxymethyl)-4-phenylmethoxy-6,14-dioxa-5-azatetracyclo[9.2.1.01,9.03,7]tetradeca-3(7),4-dien-2-one (CID 157393829) is (4aS,8aS,9S)-4a-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione;(1S,8S,9S,11R)-8-(dimethylamino)-13-(hydroxymethyl)-4-phenylmethoxy-6,14-dioxa-5-azatetracyclo[9.2.1.01,9.03,7]tetradeca-3(7),4-dien-2-one.
What is the SMILES notation for (4aS,8aS,9S)-4a-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione;(1S,8S,9S,11R)-8-(dimethylamino)-13-(hydroxymethyl)-4-phenylmethoxy-6,14-dioxa-5-azatetracyclo[9.2.1.01,9.03,7]tetradeca-3(7),4-dien-2-one?
The canonical SMILES for (4aS,8aS,9S)-4a-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione;(1S,8S,9S,11R)-8-(dimethylamino)-13-(hydroxymethyl)-4-phenylmethoxy-6,14-dioxa-5-azatetracyclo[9.2.1.01,9.03,7]tetradeca-3(7),4-dien-2-one is CN(C)[C@@H]1c2onc(OCc3ccccc3)c2C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(=O)C=CC[C@@H]12.CN(C)[C@@H]1c2onc(OCc3ccccc3)c2C(=O)[C@@]23O[C@@H](CC2CO)C[C@@H]13.
What is the InChIKey of (4aS,8aS,9S)-4a-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione;(1S,8S,9S,11R)-8-(dimethylamino)-13-(hydroxymethyl)-4-phenylmethoxy-6,14-dioxa-5-azatetracyclo[9.2.1.01,9.03,7]tetradeca-3(7),4-dien-2-one?
The InChIKey is BMIILQCZEQCVSK-DRCDBKTNSA-N. The full InChI is InChI=1S/C26H34N2O5Si.C21H24N2O5/c1-25(2,3)34(6,7)33-26-18(14-11-15-19(26)29)21(28(4)5)22-20(23(26)30)24(27-32-22)31-16-17-12-9-8-10-13-17;1-23(2)17-15-9-14-8-13(10-24)21(15,27-14)19(25)16-18(17)28-22-20(16)26-11-12-6-4-3-5-7-12/h8-13,15,18,21H,14,16H2,1-7H3;3-7,13-15,17,24H,8-11H2,1-2H3/t18-,21-,26-;13?,14-,15-,17-,21+/m00/s1.
What are the key properties of (4aS,8aS,9S)-4a-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione;(1S,8S,9S,11R)-8-(dimethylamino)-13-(hydroxymethyl)-4-phenylmethoxy-6,14-dioxa-5-azatetracyclo[9.2.1.01,9.03,7]tetradeca-3(7),4-dien-2-one?
(4aS,8aS,9S)-4a-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione;(1S,8S,9S,11R)-8-(dimethylamino)-13-(hydroxymethyl)-4-phenylmethoxy-6,14-dioxa-5-azatetracyclo[9.2.1.01,9.03,7]tetradeca-3(7),4-dien-2-one has a molecular weight of 867.09 g/mol, XLogP of 7.17, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS,9S)-4a-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione;(1S,8S,9S,11R)-8-(dimethylamino)-13-(hydroxymethyl)-4-phenylmethoxy-6,14-dioxa-5-azatetracyclo[9.2.1.01,9.03,7]tetradeca-3(7),4-dien-2-one is sourced from PubChem (CID 157393829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).