(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

C31H52O6Si — CID 135837626

IUPAC(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
SMILESCC[Si](CC)(O[C@@H]1[C@H](C)/C=C(C)/C=C(\OC)C(=O)O[C@H]([C@H](C)C=O)[C@@H](OC)/C=C/C=C(\C)C[C@@H]1C)C(C)C
InChIInChI=1S/C31H52O6Si/c1-12-38(13-2,21(3)4)37-29-24(7)17-22(5)15-14-16-27(34-10)30(26(9)20-32)36-31(33)28(35-11)19-23(6)18-25(29)8/h14-16,18-21,24-27,29-30H,12-13,17H2,1-11H3/b16-14+,22-15+,23-18+,28-19-/t24-,25+,26+,27-,29-,30+/m0/s1
InChIKeyADQODISXRVGCOC-XGQZXPQFSA-N
MW548.84 g/mol
LogP7.18
Rot. Bonds9

About (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

(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 (PubChem CID 135837626) has the molecular formula C31H52O6Si and a molecular weight of 548.84 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135837626
Molecular FormulaC31H52O6Si
Molecular Weight548.84 g/mol
Exact Mass548.35
IUPAC Name(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
SMILESCC[Si](CC)(O[C@@H]1[C@H](C)/C=C(C)/C=C(\OC)C(=O)O[C@H]([C@H](C)C=O)[C@@H](OC)/C=C/C=C(\C)C[C@@H]1C)C(C)C
InChIInChI=1S/C31H52O6Si/c1-12-38(13-2,21(3)4)37-29-24(7)17-22(5)15-14-16-27(34-10)30(26(9)20-32)36-31(33)28(35-11)19-23(6)18-25(29)8/h14-16,18-21,24-27,29-30H,12-13,17H2,1-11H3/b16-14+,22-15+,23-18+,28-19-/t24-,25+,26+,27-,29-,30+/m0/s1
InChIKeyADQODISXRVGCOC-XGQZXPQFSA-N
XLogP7.18
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.84
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
(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,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
(3Z,5E,7R,8S,9S,11E,13E,15S,16R)-8-hydroxy-16-[(2S,3S,4S)-3-hydroxy-4-[(2R,4R,5S,6R)-4-hydroxy-5-methyl-6-propan-2-yloxan-2-yl]pentan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
CID 164538205
(3Z,5E,7R,8S,9R,11Z,15S,16R)-16-[(2S,3R,4S)-4-[(2R,4R,5S,6R)-2,4-dihydroxy-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 71308159

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[Si](CC)(O[C@@H]1[C@H](C)/C=C(C)/C=C(\OC)C(=O)O[C@H]([C@H](C)C=O)[C@@H](OC)/C=C/C=C(\C)C[C@@H]1C)C(C)C.
What is the InChIKey of (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?
The InChIKey is ADQODISXRVGCOC-XGQZXPQFSA-N. The full InChI is InChI=1S/C31H52O6Si/c1-12-38(13-2,21(3)4)37-29-24(7)17-22(5)15-14-16-27(34-10)30(26(9)20-32)36-31(33)28(35-11)19-23(6)18-25(29)8/h14-16,18-21,24-27,29-30H,12-13,17H2,1-11H3/b16-14+,22-15+,23-18+,28-19-/t24-,25+,26+,27-,29-,30+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 548.84 g/mol, XLogP of 7.18, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135837626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).