(1S,5S,7E,9R,10R,11R,12R,13S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,13-dihydroxy-9-methoxy-7,10,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one

C24H44O7Si — CID 102031471

IUPAC(1S,5S,7E,9R,10R,11R,12R,13S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,13-dihydroxy-9-methoxy-7,10,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one
SMILESCO[C@@H]1/C=C(\C)C[C@@H](CO[Si](C)(C)C(C)(C)C)OC(=O)C[C@]2(O)C[C@H](O)[C@@H](C)[C@@H](O2)[C@@H]1C
InChIInChI=1S/C24H44O7Si/c1-15-10-18(14-29-32(8,9)23(4,5)6)30-21(26)13-24(27)12-19(25)16(2)22(31-24)17(3)20(11-15)28-7/h11,16-20,22,25,27H,10,12-14H2,1-9H3/b15-11+/t16-,17-,18+,19+,20-,22-,24+/m1/s1
InChIKeyLJYCXFMOJXCRKV-ISKGFBRBSA-N
MW472.70 g/mol
LogP3.79
Rot. Bonds4

About (1S,5S,7E,9R,10R,11R,12R,13S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,13-dihydroxy-9-methoxy-7,10,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one

(1S,5S,7E,9R,10R,11R,12R,13S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,13-dihydroxy-9-methoxy-7,10,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one (PubChem CID 102031471) has the molecular formula C24H44O7Si and a molecular weight of 472.70 g/mol. Its IUPAC name is (1S,5S,7E,9R,10R,11R,12R,13S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,13-dihydroxy-9-methoxy-7,10,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one.

Molecular Properties

Compound Name(1S,5S,7E,9R,10R,11R,12R,13S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,13-dihydroxy-9-methoxy-7,10,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one
PubChem CID102031471
Molecular FormulaC24H44O7Si
Molecular Weight472.70 g/mol
Exact Mass472.29
IUPAC Name(1S,5S,7E,9R,10R,11R,12R,13S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,13-dihydroxy-9-methoxy-7,10,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one
SMILESCO[C@@H]1/C=C(\C)C[C@@H](CO[Si](C)(C)C(C)(C)C)OC(=O)C[C@]2(O)C[C@H](O)[C@@H](C)[C@@H](O2)[C@@H]1C
InChIInChI=1S/C24H44O7Si/c1-15-10-18(14-29-32(8,9)23(4,5)6)30-21(26)13-24(27)12-19(25)16(2)22(31-24)17(3)20(11-15)28-7/h11,16-20,22,25,27H,10,12-14H2,1-9H3/b15-11+/t16-,17-,18+,19+,20-,22-,24+/m1/s1
InChIKeyLJYCXFMOJXCRKV-ISKGFBRBSA-N
XLogP3.79
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.70
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,5S,7E,9R,10R,11R,12R,13S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,13-dihydroxy-9-methoxy-7,10,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one with MolForge

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Related Compounds

(1R,3R,4S,7S,9S,11S,13R,14R,15R)-4,11,13,14-tetrahydroxy-7-[(2Z,4R)-4-(hydroxymethyl)hex-2-en-2-yl]-3,9,15-trimethoxy-12,12-dimethyl-6,17-dioxabicyclo[11.3.1]heptadecan-5-one
CID 11353344
Peloruside A
CID 6918506
(1R,3R,4S,7S,9S,11S,12R,13R,14R,15R)-4,11,13,14-tetrahydroxy-7-[(Z,4R)-4-(hydroxymethyl)hex-2-en-2-yl]-3,9,15-trimethoxy-12-methyl-6,17-dioxabicyclo[11.3.1]heptadecan-5-one
CID 145974953
(+)-Acutiphycin
CID 10939765
(1R,5R,7E,9R,12S,13E,17S)-1,9,17-trihydroxy-8,10,10,12,14-pentamethyl-5-pentyl-4,19-dioxabicyclo[13.3.1]nonadeca-7,13-diene-3,11-dione
CID 10435292
20,21-Didehydroacutiphycin
CID 23425161
(1R,5R,7E,9R,12S,13E,15S,17S)-1,9,17-trihydroxy-8,10,10,12,14-pentamethyl-5-[(E)-pent-3-enyl]-4,19-dioxabicyclo[13.3.1]nonadeca-7,13-diene-3,11-dione
CID 11826917
(1R,3S,4R,7R,9R,11R,13S,14S,15S)-4,11,13,14-tetrahydroxy-7-[(E,4S)-4-(hydroxymethyl)hex-2-en-2-yl]-3,9,15-trimethoxy-12,12-dimethyl-6,17-dioxabicyclo[11.3.1]heptadecan-5-one
CID 101019205
(1R,5R,7Z,9R,12S,13Z,15S,17S)-1,9,17-trihydroxy-8,10,10,12,14-pentamethyl-5-pentyl-4,19-dioxabicyclo[13.3.1]nonadeca-7,13-diene-3,11-dione
CID 101970445
Acutiphycin
CID 85142102
(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 (2S)-2-[(4S,6R)-6-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxydec-2-en-2-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]propanoate
CID 10577701

Frequently Asked Questions

What is the IUPAC name of (1S,5S,7E,9R,10R,11R,12R,13S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,13-dihydroxy-9-methoxy-7,10,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one?
The IUPAC name of (1S,5S,7E,9R,10R,11R,12R,13S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,13-dihydroxy-9-methoxy-7,10,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one (CID 102031471) is (1S,5S,7E,9R,10R,11R,12R,13S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,13-dihydroxy-9-methoxy-7,10,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one.
What is the SMILES notation for (1S,5S,7E,9R,10R,11R,12R,13S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,13-dihydroxy-9-methoxy-7,10,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one?
The canonical SMILES for (1S,5S,7E,9R,10R,11R,12R,13S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,13-dihydroxy-9-methoxy-7,10,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one is CO[C@@H]1/C=C(\C)C[C@@H](CO[Si](C)(C)C(C)(C)C)OC(=O)C[C@]2(O)C[C@H](O)[C@@H](C)[C@@H](O2)[C@@H]1C.
What is the InChIKey of (1S,5S,7E,9R,10R,11R,12R,13S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,13-dihydroxy-9-methoxy-7,10,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one?
The InChIKey is LJYCXFMOJXCRKV-ISKGFBRBSA-N. The full InChI is InChI=1S/C24H44O7Si/c1-15-10-18(14-29-32(8,9)23(4,5)6)30-21(26)13-24(27)12-19(25)16(2)22(31-24)17(3)20(11-15)28-7/h11,16-20,22,25,27H,10,12-14H2,1-9H3/b15-11+/t16-,17-,18+,19+,20-,22-,24+/m1/s1.
What are the key properties of (1S,5S,7E,9R,10R,11R,12R,13S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,13-dihydroxy-9-methoxy-7,10,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one?
(1S,5S,7E,9R,10R,11R,12R,13S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,13-dihydroxy-9-methoxy-7,10,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one has a molecular weight of 472.70 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7E,9R,10R,11R,12R,13S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,13-dihydroxy-9-methoxy-7,10,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one is sourced from PubChem (CID 102031471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).