(6S,7S,9E,12R)-6-[tert-butyl(dimethyl)silyl]oxy-12-[(E,2S,7S,9R)-7,9-dihydroxy-4-methyldec-4-en-2-yl]-7,9-dimethyl-1-oxacyclododec-9-en-2-one

C30H56O5Si — CID 134937172

IUPAC(6S,7S,9E,12R)-6-[tert-butyl(dimethyl)silyl]oxy-12-[(E,2S,7S,9R)-7,9-dihydroxy-4-methyldec-4-en-2-yl]-7,9-dimethyl-1-oxacyclododec-9-en-2-one
SMILESC/C1=C\C[C@H]([C@@H](C)C/C(C)=C/C[C@H](O)C[C@@H](C)O)OC(=O)CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C1
InChIInChI=1S/C30H56O5Si/c1-21(14-16-26(32)20-25(5)31)18-23(3)27-17-15-22(2)19-24(4)28(12-11-13-29(33)34-27)35-36(9,10)30(6,7)8/h14-15,23-28,31-32H,11-13,16-20H2,1-10H3/b21-14+,22-15+/t23-,24-,25+,26-,27+,28-/m0/s1
InChIKeyLGBSZMNZYGHASC-PHNSFORVSA-N
MW524.86 g/mol
LogP7.33
Rot. Bonds9

About (6S,7S,9E,12R)-6-[tert-butyl(dimethyl)silyl]oxy-12-[(E,2S,7S,9R)-7,9-dihydroxy-4-methyldec-4-en-2-yl]-7,9-dimethyl-1-oxacyclododec-9-en-2-one

(6S,7S,9E,12R)-6-[tert-butyl(dimethyl)silyl]oxy-12-[(E,2S,7S,9R)-7,9-dihydroxy-4-methyldec-4-en-2-yl]-7,9-dimethyl-1-oxacyclododec-9-en-2-one (PubChem CID 134937172) has the molecular formula C30H56O5Si and a molecular weight of 524.86 g/mol. Its IUPAC name is (6S,7S,9E,12R)-6-[tert-butyl(dimethyl)silyl]oxy-12-[(E,2S,7S,9R)-7,9-dihydroxy-4-methyldec-4-en-2-yl]-7,9-dimethyl-1-oxacyclododec-9-en-2-one.

Molecular Properties

Compound Name(6S,7S,9E,12R)-6-[tert-butyl(dimethyl)silyl]oxy-12-[(E,2S,7S,9R)-7,9-dihydroxy-4-methyldec-4-en-2-yl]-7,9-dimethyl-1-oxacyclododec-9-en-2-one
PubChem CID134937172
Molecular FormulaC30H56O5Si
Molecular Weight524.86 g/mol
Exact Mass524.39
IUPAC Name(6S,7S,9E,12R)-6-[tert-butyl(dimethyl)silyl]oxy-12-[(E,2S,7S,9R)-7,9-dihydroxy-4-methyldec-4-en-2-yl]-7,9-dimethyl-1-oxacyclododec-9-en-2-one
SMILESC/C1=C\C[C@H]([C@@H](C)C/C(C)=C/C[C@H](O)C[C@@H](C)O)OC(=O)CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C1
InChIInChI=1S/C30H56O5Si/c1-21(14-16-26(32)20-25(5)31)18-23(3)27-17-15-22(2)19-24(4)28(12-11-13-29(33)34-27)35-36(9,10)30(6,7)8/h14-15,23-28,31-32H,11-13,16-20H2,1-10H3/b21-14+,22-15+/t23-,24-,25+,26-,27+,28-/m0/s1
InChIKeyLGBSZMNZYGHASC-PHNSFORVSA-N
XLogP7.33
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.86
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6S,7S,9E,12R)-6-[tert-butyl(dimethyl)silyl]oxy-12-[(E,2S,7S,9R)-7,9-dihydroxy-4-methyldec-4-en-2-yl]-7,9-dimethyl-1-oxacyclododec-9-en-2-one with MolForge

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Launch Full Analysis

Related Compounds

Sekothrixide
CID 6439419
(5R,6R)-5-ethyl-6-[(E,2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5-dimethylnon-7-enyl]oxan-2-one
CID 101054774
(3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-2-hydroxy-4-methylpent-3-enyl]-3,5-dimethyloxan-2-one
CID 11291256
ethyl (E,2S,3S,5R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-2,4,4,6-tetramethyltetradec-6-enoate
CID 10838207
(3R,4S,7S,8R)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,8-dimethyldec-9-enoic acid
CID 10991561
methyl 2-[(1R,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-5-hydroxypent-2-enyl]cyclopentyl]acetate
CID 10991920
tert-butyl (1R,3Z,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-9-oxocyclonon-3-ene-1-carboxylate
CID 11372492
(3S,4R)-4-[(E,2R,3R,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethylnon-7-enyl]-3-ethyloxetan-2-one
CID 11495287
tert-butyl (3Z,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-oxocyclonon-3-ene-1-carboxylate
CID 11718207
(6S,7S,9E,12R)-6-[tert-butyl(dimethyl)silyl]oxy-7,9-dimethyl-12-[(2S)-4-oxopentan-2-yl]-1-oxacyclododec-9-en-2-one
CID 12000578
(5S,6S)-6,8-dimethyl-5-triethylsilyloxynon-8-enoic acid
CID 16069439
(6S,7S,9E,12R)-12-[(E,2S,6R)-6-[(4R,6R)-2,2-ditert-butyl-6-methyl-1,3,2-dioxasilinan-4-yl]-4-methylhept-4-en-2-yl]-6-hydroxy-7,9-dimethyl-1-oxacyclododec-9-en-2-one
CID 56930011

Frequently Asked Questions

What is the IUPAC name of (6S,7S,9E,12R)-6-[tert-butyl(dimethyl)silyl]oxy-12-[(E,2S,7S,9R)-7,9-dihydroxy-4-methyldec-4-en-2-yl]-7,9-dimethyl-1-oxacyclododec-9-en-2-one?
The IUPAC name of (6S,7S,9E,12R)-6-[tert-butyl(dimethyl)silyl]oxy-12-[(E,2S,7S,9R)-7,9-dihydroxy-4-methyldec-4-en-2-yl]-7,9-dimethyl-1-oxacyclododec-9-en-2-one (CID 134937172) is (6S,7S,9E,12R)-6-[tert-butyl(dimethyl)silyl]oxy-12-[(E,2S,7S,9R)-7,9-dihydroxy-4-methyldec-4-en-2-yl]-7,9-dimethyl-1-oxacyclododec-9-en-2-one.
What is the SMILES notation for (6S,7S,9E,12R)-6-[tert-butyl(dimethyl)silyl]oxy-12-[(E,2S,7S,9R)-7,9-dihydroxy-4-methyldec-4-en-2-yl]-7,9-dimethyl-1-oxacyclododec-9-en-2-one?
The canonical SMILES for (6S,7S,9E,12R)-6-[tert-butyl(dimethyl)silyl]oxy-12-[(E,2S,7S,9R)-7,9-dihydroxy-4-methyldec-4-en-2-yl]-7,9-dimethyl-1-oxacyclododec-9-en-2-one is C/C1=C\C[C@H]([C@@H](C)C/C(C)=C/C[C@H](O)C[C@@H](C)O)OC(=O)CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C1.
What is the InChIKey of (6S,7S,9E,12R)-6-[tert-butyl(dimethyl)silyl]oxy-12-[(E,2S,7S,9R)-7,9-dihydroxy-4-methyldec-4-en-2-yl]-7,9-dimethyl-1-oxacyclododec-9-en-2-one?
The InChIKey is LGBSZMNZYGHASC-PHNSFORVSA-N. The full InChI is InChI=1S/C30H56O5Si/c1-21(14-16-26(32)20-25(5)31)18-23(3)27-17-15-22(2)19-24(4)28(12-11-13-29(33)34-27)35-36(9,10)30(6,7)8/h14-15,23-28,31-32H,11-13,16-20H2,1-10H3/b21-14+,22-15+/t23-,24-,25+,26-,27+,28-/m0/s1.
What are the key properties of (6S,7S,9E,12R)-6-[tert-butyl(dimethyl)silyl]oxy-12-[(E,2S,7S,9R)-7,9-dihydroxy-4-methyldec-4-en-2-yl]-7,9-dimethyl-1-oxacyclododec-9-en-2-one?
(6S,7S,9E,12R)-6-[tert-butyl(dimethyl)silyl]oxy-12-[(E,2S,7S,9R)-7,9-dihydroxy-4-methyldec-4-en-2-yl]-7,9-dimethyl-1-oxacyclododec-9-en-2-one has a molecular weight of 524.86 g/mol, XLogP of 7.33, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S,9E,12R)-6-[tert-butyl(dimethyl)silyl]oxy-12-[(E,2S,7S,9R)-7,9-dihydroxy-4-methyldec-4-en-2-yl]-7,9-dimethyl-1-oxacyclododec-9-en-2-one is sourced from PubChem (CID 134937172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).