(4S,6S)-15,15-ditert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-12-iodo-8-methoxy-6-[(4-methoxyphenyl)methoxy]-11-methyl-14,16-dioxa-15-silatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),10,12-pentaen-3-one

C38H53IO7Si2 — CID 134952174

IUPAC(4S,6S)-15,15-ditert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-12-iodo-8-methoxy-6-[(4-methoxyphenyl)methoxy]-11-methyl-14,16-dioxa-15-silatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),10,12-pentaen-3-one
SMILESCOc1ccc(CO[C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)c3c2c(OC)c2cc(C)c(I)c4c2c3O[Si](C(C)(C)C)(C(C)(C)C)O4)cc1
InChIInChI=1S/C38H53IO7Si2/c1-22-19-25-28-34(45-48(37(5,6)7,38(8,9)10)46-35(28)31(22)39)30-29(33(25)42-12)26(43-21-23-15-17-24(41-11)18-16-23)20-27(32(30)40)44-47(13,14)36(2,3)4/h15-19,26-27H,20-21H2,1-14H3/t26-,27-/m0/s1
InChIKeyYCCHUXIVSFPSAR-SVBPBHIXSA-N
MW804.91 g/mol
LogP10.82
Rot. Bonds7

About (4S,6S)-15,15-ditert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-12-iodo-8-methoxy-6-[(4-methoxyphenyl)methoxy]-11-methyl-14,16-dioxa-15-silatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),10,12-pentaen-3-one

(4S,6S)-15,15-ditert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-12-iodo-8-methoxy-6-[(4-methoxyphenyl)methoxy]-11-methyl-14,16-dioxa-15-silatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),10,12-pentaen-3-one (PubChem CID 134952174) has the molecular formula C38H53IO7Si2 and a molecular weight of 804.91 g/mol. Its IUPAC name is (4S,6S)-15,15-ditert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-12-iodo-8-methoxy-6-[(4-methoxyphenyl)methoxy]-11-methyl-14,16-dioxa-15-silatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),10,12-pentaen-3-one.

Molecular Properties

Compound Name(4S,6S)-15,15-ditert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-12-iodo-8-methoxy-6-[(4-methoxyphenyl)methoxy]-11-methyl-14,16-dioxa-15-silatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),10,12-pentaen-3-one
PubChem CID134952174
Molecular FormulaC38H53IO7Si2
Molecular Weight804.91 g/mol
Exact Mass804.24
IUPAC Name(4S,6S)-15,15-ditert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-12-iodo-8-methoxy-6-[(4-methoxyphenyl)methoxy]-11-methyl-14,16-dioxa-15-silatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),10,12-pentaen-3-one
SMILESCOc1ccc(CO[C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)c3c2c(OC)c2cc(C)c(I)c4c2c3O[Si](C(C)(C)C)(C(C)(C)C)O4)cc1
InChIInChI=1S/C38H53IO7Si2/c1-22-19-25-28-34(45-48(37(5,6)7,38(8,9)10)46-35(28)31(22)39)30-29(33(25)42-12)26(43-21-23-15-17-24(41-11)18-16-23)20-27(32(30)40)44-47(13,14)36(2,3)4/h15-19,26-27H,20-21H2,1-14H3/t26-,27-/m0/s1
InChIKeyYCCHUXIVSFPSAR-SVBPBHIXSA-N
XLogP10.82
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.91
LogP ≤ 510.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (4S,6S)-15,15-ditert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-12-iodo-8-methoxy-6-[(4-methoxyphenyl)methoxy]-11-methyl-14,16-dioxa-15-silatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),10,12-pentaen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,6S)-15,15-ditert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-12-iodo-8-methoxy-6-[(4-methoxyphenyl)methoxy]-11-methyl-14,16-dioxa-15-silatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),10,12-pentaen-3-one?
The IUPAC name of (4S,6S)-15,15-ditert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-12-iodo-8-methoxy-6-[(4-methoxyphenyl)methoxy]-11-methyl-14,16-dioxa-15-silatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),10,12-pentaen-3-one (CID 134952174) is (4S,6S)-15,15-ditert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-12-iodo-8-methoxy-6-[(4-methoxyphenyl)methoxy]-11-methyl-14,16-dioxa-15-silatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),10,12-pentaen-3-one.
What is the SMILES notation for (4S,6S)-15,15-ditert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-12-iodo-8-methoxy-6-[(4-methoxyphenyl)methoxy]-11-methyl-14,16-dioxa-15-silatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),10,12-pentaen-3-one?
The canonical SMILES for (4S,6S)-15,15-ditert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-12-iodo-8-methoxy-6-[(4-methoxyphenyl)methoxy]-11-methyl-14,16-dioxa-15-silatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),10,12-pentaen-3-one is COc1ccc(CO[C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)c3c2c(OC)c2cc(C)c(I)c4c2c3O[Si](C(C)(C)C)(C(C)(C)C)O4)cc1.
What is the InChIKey of (4S,6S)-15,15-ditert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-12-iodo-8-methoxy-6-[(4-methoxyphenyl)methoxy]-11-methyl-14,16-dioxa-15-silatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),10,12-pentaen-3-one?
The InChIKey is YCCHUXIVSFPSAR-SVBPBHIXSA-N. The full InChI is InChI=1S/C38H53IO7Si2/c1-22-19-25-28-34(45-48(37(5,6)7,38(8,9)10)46-35(28)31(22)39)30-29(33(25)42-12)26(43-21-23-15-17-24(41-11)18-16-23)20-27(32(30)40)44-47(13,14)36(2,3)4/h15-19,26-27H,20-21H2,1-14H3/t26-,27-/m0/s1.
What are the key properties of (4S,6S)-15,15-ditert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-12-iodo-8-methoxy-6-[(4-methoxyphenyl)methoxy]-11-methyl-14,16-dioxa-15-silatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),10,12-pentaen-3-one?
(4S,6S)-15,15-ditert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-12-iodo-8-methoxy-6-[(4-methoxyphenyl)methoxy]-11-methyl-14,16-dioxa-15-silatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),10,12-pentaen-3-one has a molecular weight of 804.91 g/mol, XLogP of 10.82, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-15,15-ditert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-12-iodo-8-methoxy-6-[(4-methoxyphenyl)methoxy]-11-methyl-14,16-dioxa-15-silatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),10,12-pentaen-3-one is sourced from PubChem (CID 134952174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).