(2R)-2-[(2R,3S,4E,6E,9R,10S,11S,12R,13R,14E,16Z)-10,12-bis[[diethyl(propan-2-yl)silyl]oxy]-11-ethyl-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]propanal

C42H76O7Si2 — CID 10930672

IUPAC(2R)-2-[(2R,3S,4E,6E,9R,10S,11S,12R,13R,14E,16Z)-10,12-bis[[diethyl(propan-2-yl)silyl]oxy]-11-ethyl-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]propanal
SMILESCC[C@H]1[C@@H](O[Si](CC)(CC)C(C)C)[C@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)C=O)OC(=O)/C(OC)=C/C(C)=C/[C@@H](C)[C@H]1O[Si](CC)(CC)C(C)C
InChIInChI=1S/C42H76O7Si2/c1-17-36-39(48-50(18-2,19-3)29(6)7)33(12)25-31(10)23-22-24-37(45-15)41(35(14)28-43)47-42(44)38(46-16)27-32(11)26-34(13)40(36)49-51(20-4,21-5)30(8)9/h22-24,26-30,33-37,39-41H,17-21,25H2,1-16H3/b24-22+,31-23+,32-26+,38-27-/t33-,34-,35+,36+,37+,39+,40-,41-/m1/s1
InChIKeyGWBLWTSDPWPLOB-MCHWUESPSA-N
MW749.24 g/mol
LogP10.99
Rot. Bonds15

About (2R)-2-[(2R,3S,4E,6E,9R,10S,11S,12R,13R,14E,16Z)-10,12-bis[[diethyl(propan-2-yl)silyl]oxy]-11-ethyl-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]propanal

(2R)-2-[(2R,3S,4E,6E,9R,10S,11S,12R,13R,14E,16Z)-10,12-bis[[diethyl(propan-2-yl)silyl]oxy]-11-ethyl-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]propanal (PubChem CID 10930672) has the molecular formula C42H76O7Si2 and a molecular weight of 749.24 g/mol. Its IUPAC name is (2R)-2-[(2R,3S,4E,6E,9R,10S,11S,12R,13R,14E,16Z)-10,12-bis[[diethyl(propan-2-yl)silyl]oxy]-11-ethyl-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]propanal.

Molecular Properties

Compound Name(2R)-2-[(2R,3S,4E,6E,9R,10S,11S,12R,13R,14E,16Z)-10,12-bis[[diethyl(propan-2-yl)silyl]oxy]-11-ethyl-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]propanal
PubChem CID10930672
Molecular FormulaC42H76O7Si2
Molecular Weight749.24 g/mol
Exact Mass748.51
IUPAC Name(2R)-2-[(2R,3S,4E,6E,9R,10S,11S,12R,13R,14E,16Z)-10,12-bis[[diethyl(propan-2-yl)silyl]oxy]-11-ethyl-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]propanal
SMILESCC[C@H]1[C@@H](O[Si](CC)(CC)C(C)C)[C@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)C=O)OC(=O)/C(OC)=C/C(C)=C/[C@@H](C)[C@H]1O[Si](CC)(CC)C(C)C
InChIInChI=1S/C42H76O7Si2/c1-17-36-39(48-50(18-2,19-3)29(6)7)33(12)25-31(10)23-22-24-37(45-15)41(35(14)28-43)47-42(44)38(46-16)27-32(11)26-34(13)40(36)49-51(20-4,21-5)30(8)9/h22-24,26-30,33-37,39-41H,17-21,25H2,1-16H3/b24-22+,31-23+,32-26+,38-27-/t33-,34-,35+,36+,37+,39+,40-,41-/m1/s1
InChIKeyGWBLWTSDPWPLOB-MCHWUESPSA-N
XLogP10.99
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.24
LogP ≤ 510.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R)-2-[(2R,3S,4E,6E,9R,10S,11S,12R,13R,14E,16Z)-10,12-bis[[diethyl(propan-2-yl)silyl]oxy]-11-ethyl-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]propanal with MolForge

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Related Compounds

(2S)-2-[(2R,3S,4E,6E,9S,10S,11R,12E,14Z)-10-[diethyl(propan-2-yl)silyl]oxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]propanal
CID 135837626
(2R)-2-[(2R,3S,4E,6E,9S,10S,11R,12E,14E)-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-10-trimethylsilyloxy-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]propanal
CID 10885507
(3Z,5E,7R,8S,9S,11Z,16R)-8-[diethyl(propan-2-yl)silyl]oxy-16-[(2S)-1-hydroxypropan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
CID 177403318
(3Z,5E,7R,8S,9S,11Z,16R)-16-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl]-8-[diethyl(propan-2-yl)silyl]oxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
CID 177396376
(7R,8S,9S,15S,16R)-8-hydroxy-3,15-dimethoxy-16-[(E,2S)-4-[(2R,3S,4S)-4-methoxy-3-methyl-2-propan-2-yl-3,4-dihydro-2H-pyran-6-yl]pent-3-en-2-yl]-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
CID 139588304
(3E,5Z,7S,8R,9R,11Z,13E,15S,16S)-16-[(E,2R,3S,4R,8R,9S)-3,9-dihydroxy-4,8-dimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
CID 163055421
(3E,5Z,7R,8R,9S,10S,11R,13Z,15Z,17R)-18-[(2S,3R,4S)-4-[(2R,4R,5S,6R)-2,4-dihydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-3-hydroxypentan-2-yl]-9-ethyl-8,10-dihydroxy-3,17-dimethoxy-5,7,11,13-tetramethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one
CID 163078640
(3Z,5Z,7R,9S,11Z,13E,15S,16R)-16-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
CID 177391015
(3Z,5E,7R,8S,9R,11E,13E,15S,16R)-8-hydroxy-16-[(2S,3S,4R,5E,7Z)-3-hydroxy-4,8-dimethyl-9-oxoundeca-5,7-dien-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
CID 11490032
(3E,5Z,7R,8S,9S,11E,13E,15S,16S)-16-[(E,2R,3R,4S,9R)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-7-en-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
CID 163046398
2-[(Z)-[(6E,10E)-2-[(4E,6E,14E,16Z)-11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3,9-dihydroxy-4,8-dimethyldodeca-6,10-dien-5-ylidene]amino]oxyacetic acid
CID 88876342
(3Z,5E,11Z,13E)-16-[4-(4-ethoxy-2-hydroxy-5-methyl-6-propan-2-yloxan-2-yl)-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
CID 177442872

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2R,3S,4E,6E,9R,10S,11S,12R,13R,14E,16Z)-10,12-bis[[diethyl(propan-2-yl)silyl]oxy]-11-ethyl-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]propanal?
The IUPAC name of (2R)-2-[(2R,3S,4E,6E,9R,10S,11S,12R,13R,14E,16Z)-10,12-bis[[diethyl(propan-2-yl)silyl]oxy]-11-ethyl-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]propanal (CID 10930672) is (2R)-2-[(2R,3S,4E,6E,9R,10S,11S,12R,13R,14E,16Z)-10,12-bis[[diethyl(propan-2-yl)silyl]oxy]-11-ethyl-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]propanal.
What is the SMILES notation for (2R)-2-[(2R,3S,4E,6E,9R,10S,11S,12R,13R,14E,16Z)-10,12-bis[[diethyl(propan-2-yl)silyl]oxy]-11-ethyl-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]propanal?
The canonical SMILES for (2R)-2-[(2R,3S,4E,6E,9R,10S,11S,12R,13R,14E,16Z)-10,12-bis[[diethyl(propan-2-yl)silyl]oxy]-11-ethyl-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]propanal is CC[C@H]1[C@@H](O[Si](CC)(CC)C(C)C)[C@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)C=O)OC(=O)/C(OC)=C/C(C)=C/[C@@H](C)[C@H]1O[Si](CC)(CC)C(C)C.
What is the InChIKey of (2R)-2-[(2R,3S,4E,6E,9R,10S,11S,12R,13R,14E,16Z)-10,12-bis[[diethyl(propan-2-yl)silyl]oxy]-11-ethyl-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]propanal?
The InChIKey is GWBLWTSDPWPLOB-MCHWUESPSA-N. The full InChI is InChI=1S/C42H76O7Si2/c1-17-36-39(48-50(18-2,19-3)29(6)7)33(12)25-31(10)23-22-24-37(45-15)41(35(14)28-43)47-42(44)38(46-16)27-32(11)26-34(13)40(36)49-51(20-4,21-5)30(8)9/h22-24,26-30,33-37,39-41H,17-21,25H2,1-16H3/b24-22+,31-23+,32-26+,38-27-/t33-,34-,35+,36+,37+,39+,40-,41-/m1/s1.
What are the key properties of (2R)-2-[(2R,3S,4E,6E,9R,10S,11S,12R,13R,14E,16Z)-10,12-bis[[diethyl(propan-2-yl)silyl]oxy]-11-ethyl-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]propanal?
(2R)-2-[(2R,3S,4E,6E,9R,10S,11S,12R,13R,14E,16Z)-10,12-bis[[diethyl(propan-2-yl)silyl]oxy]-11-ethyl-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]propanal has a molecular weight of 749.24 g/mol, XLogP of 10.99, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2R,3S,4E,6E,9R,10S,11S,12R,13R,14E,16Z)-10,12-bis[[diethyl(propan-2-yl)silyl]oxy]-11-ethyl-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]propanal is sourced from PubChem (CID 10930672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).