(1S,2E,5S,8E,10Z,14E,17S)-13-[tert-butyl(dimethyl)silyl]oxy-5-[(1R)-1,2-dihydroxyethyl]-3,11-dimethyl-19-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-7-one

C30H48O6Si — CID 11376038

IUPAC(1S,2E,5S,8E,10Z,14E,17S)-13-[tert-butyl(dimethyl)silyl]oxy-5-[(1R)-1,2-dihydroxyethyl]-3,11-dimethyl-19-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-7-one
SMILESC=C1C[C@@H]2C/C=C/C(O[Si](C)(C)C(C)(C)C)C/C(C)=C\C=C\C(=O)O[C@H]([C@H](O)CO)C/C(C)=C/[C@H](C1)O2
InChIInChI=1S/C30H48O6Si/c1-21-11-9-14-29(33)35-28(27(32)20-31)19-23(3)18-26-17-22(2)16-24(34-26)12-10-13-25(15-21)36-37(7,8)30(4,5)6/h9-11,13-14,18,24-28,31-32H,2,12,15-17,19-20H2,1,3-8H3/b13-10+,14-9+,21-11-,23-18+/t24-,25?,26-,27+,28-/m0/s1
InChIKeyHTCYKXXHIKTGMB-AUFJHYBDSA-N
MW532.79 g/mol
LogP5.93
Rot. Bonds4

About (1S,2E,5S,8E,10Z,14E,17S)-13-[tert-butyl(dimethyl)silyl]oxy-5-[(1R)-1,2-dihydroxyethyl]-3,11-dimethyl-19-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-7-one

(1S,2E,5S,8E,10Z,14E,17S)-13-[tert-butyl(dimethyl)silyl]oxy-5-[(1R)-1,2-dihydroxyethyl]-3,11-dimethyl-19-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-7-one (PubChem CID 11376038) has the molecular formula C30H48O6Si and a molecular weight of 532.79 g/mol. Its IUPAC name is (1S,2E,5S,8E,10Z,14E,17S)-13-[tert-butyl(dimethyl)silyl]oxy-5-[(1R)-1,2-dihydroxyethyl]-3,11-dimethyl-19-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-7-one.

Molecular Properties

Compound Name(1S,2E,5S,8E,10Z,14E,17S)-13-[tert-butyl(dimethyl)silyl]oxy-5-[(1R)-1,2-dihydroxyethyl]-3,11-dimethyl-19-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-7-one
PubChem CID11376038
Molecular FormulaC30H48O6Si
Molecular Weight532.79 g/mol
Exact Mass532.32
IUPAC Name(1S,2E,5S,8E,10Z,14E,17S)-13-[tert-butyl(dimethyl)silyl]oxy-5-[(1R)-1,2-dihydroxyethyl]-3,11-dimethyl-19-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-7-one
SMILESC=C1C[C@@H]2C/C=C/C(O[Si](C)(C)C(C)(C)C)C/C(C)=C\C=C\C(=O)O[C@H]([C@H](O)CO)C/C(C)=C/[C@H](C1)O2
InChIInChI=1S/C30H48O6Si/c1-21-11-9-14-29(33)35-28(27(32)20-31)19-23(3)18-26-17-22(2)16-24(34-26)12-10-13-25(15-21)36-37(7,8)30(4,5)6/h9-11,13-14,18,24-28,31-32H,2,12,15-17,19-20H2,1,3-8H3/b13-10+,14-9+,21-11-,23-18+/t24-,25?,26-,27+,28-/m0/s1
InChIKeyHTCYKXXHIKTGMB-AUFJHYBDSA-N
XLogP5.93
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.79
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2E,5S,8E,10Z,14E,17S)-13-[tert-butyl(dimethyl)silyl]oxy-5-[(1R)-1,2-dihydroxyethyl]-3,11-dimethyl-19-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2E,5S,8E,10Z,14E,17S)-13-[tert-butyl(dimethyl)silyl]oxy-5-[(1R)-1,2-dihydroxyethyl]-3,11-dimethyl-19-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-7-one?
The IUPAC name of (1S,2E,5S,8E,10Z,14E,17S)-13-[tert-butyl(dimethyl)silyl]oxy-5-[(1R)-1,2-dihydroxyethyl]-3,11-dimethyl-19-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-7-one (CID 11376038) is (1S,2E,5S,8E,10Z,14E,17S)-13-[tert-butyl(dimethyl)silyl]oxy-5-[(1R)-1,2-dihydroxyethyl]-3,11-dimethyl-19-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-7-one.
What is the SMILES notation for (1S,2E,5S,8E,10Z,14E,17S)-13-[tert-butyl(dimethyl)silyl]oxy-5-[(1R)-1,2-dihydroxyethyl]-3,11-dimethyl-19-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-7-one?
The canonical SMILES for (1S,2E,5S,8E,10Z,14E,17S)-13-[tert-butyl(dimethyl)silyl]oxy-5-[(1R)-1,2-dihydroxyethyl]-3,11-dimethyl-19-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-7-one is C=C1C[C@@H]2C/C=C/C(O[Si](C)(C)C(C)(C)C)C/C(C)=C\C=C\C(=O)O[C@H]([C@H](O)CO)C/C(C)=C/[C@H](C1)O2.
What is the InChIKey of (1S,2E,5S,8E,10Z,14E,17S)-13-[tert-butyl(dimethyl)silyl]oxy-5-[(1R)-1,2-dihydroxyethyl]-3,11-dimethyl-19-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-7-one?
The InChIKey is HTCYKXXHIKTGMB-AUFJHYBDSA-N. The full InChI is InChI=1S/C30H48O6Si/c1-21-11-9-14-29(33)35-28(27(32)20-31)19-23(3)18-26-17-22(2)16-24(34-26)12-10-13-25(15-21)36-37(7,8)30(4,5)6/h9-11,13-14,18,24-28,31-32H,2,12,15-17,19-20H2,1,3-8H3/b13-10+,14-9+,21-11-,23-18+/t24-,25?,26-,27+,28-/m0/s1.
What are the key properties of (1S,2E,5S,8E,10Z,14E,17S)-13-[tert-butyl(dimethyl)silyl]oxy-5-[(1R)-1,2-dihydroxyethyl]-3,11-dimethyl-19-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-7-one?
(1S,2E,5S,8E,10Z,14E,17S)-13-[tert-butyl(dimethyl)silyl]oxy-5-[(1R)-1,2-dihydroxyethyl]-3,11-dimethyl-19-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-7-one has a molecular weight of 532.79 g/mol, XLogP of 5.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2E,5S,8E,10Z,14E,17S)-13-[tert-butyl(dimethyl)silyl]oxy-5-[(1R)-1,2-dihydroxyethyl]-3,11-dimethyl-19-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-7-one is sourced from PubChem (CID 11376038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).