(1S,3S,7S,9E,11S,12S,13E,15S)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(1S,3R,4E,7E)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylnona-4,7-dienyl]-7-methyl-4,16-dioxabicyclo[13.1.0]hexadeca-9,13-dien-5-one

C43H80O6Si3 — CID 44556502

IUPAC(1S,3S,7S,9E,11S,12S,13E,15S)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(1S,3R,4E,7E)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylnona-4,7-dienyl]-7-methyl-4,16-dioxabicyclo[13.1.0]hexadeca-9,13-dien-5-one
SMILESC/C=C/C/C=C/[C@H](C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C[C@@H]2O[C@H]2/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)/C=C/C[C@H](C)CC(=O)O1
InChIInChI=1S/C43H80O6Si3/c1-19-20-21-22-24-32(2)29-39(49-52(17,18)43(10,11)12)38-31-37-34(45-37)27-28-36(48-51(15,16)42(7,8)9)35(47-50(13,14)41(4,5)6)26-23-25-33(3)30-40(44)46-38/h19-20,22-24,26-28,32-39H,21,25,29-31H2,1-18H3/b20-19+,24-22+,26-23+,28-27+/t32-,33-,34-,35-,36-,37-,38-,39-/m0/s1
InChIKeyVODALHSHRNLFFB-POWWTGBDSA-N
MW777.36 g/mol
LogP12.32
Rot. Bonds12

About (1S,3S,7S,9E,11S,12S,13E,15S)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(1S,3R,4E,7E)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylnona-4,7-dienyl]-7-methyl-4,16-dioxabicyclo[13.1.0]hexadeca-9,13-dien-5-one

(1S,3S,7S,9E,11S,12S,13E,15S)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(1S,3R,4E,7E)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylnona-4,7-dienyl]-7-methyl-4,16-dioxabicyclo[13.1.0]hexadeca-9,13-dien-5-one (PubChem CID 44556502) has the molecular formula C43H80O6Si3 and a molecular weight of 777.36 g/mol. Its IUPAC name is (1S,3S,7S,9E,11S,12S,13E,15S)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(1S,3R,4E,7E)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylnona-4,7-dienyl]-7-methyl-4,16-dioxabicyclo[13.1.0]hexadeca-9,13-dien-5-one.

Molecular Properties

Compound Name(1S,3S,7S,9E,11S,12S,13E,15S)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(1S,3R,4E,7E)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylnona-4,7-dienyl]-7-methyl-4,16-dioxabicyclo[13.1.0]hexadeca-9,13-dien-5-one
PubChem CID44556502
Molecular FormulaC43H80O6Si3
Molecular Weight777.36 g/mol
Exact Mass776.53
IUPAC Name(1S,3S,7S,9E,11S,12S,13E,15S)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(1S,3R,4E,7E)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylnona-4,7-dienyl]-7-methyl-4,16-dioxabicyclo[13.1.0]hexadeca-9,13-dien-5-one
SMILESC/C=C/C/C=C/[C@H](C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C[C@@H]2O[C@H]2/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)/C=C/C[C@H](C)CC(=O)O1
InChIInChI=1S/C43H80O6Si3/c1-19-20-21-22-24-32(2)29-39(49-52(17,18)43(10,11)12)38-31-37-34(45-37)27-28-36(48-51(15,16)42(7,8)9)35(47-50(13,14)41(4,5)6)26-23-25-33(3)30-40(44)46-38/h19-20,22-24,26-28,32-39H,21,25,29-31H2,1-18H3/b20-19+,24-22+,26-23+,28-27+/t32-,33-,34-,35-,36-,37-,38-,39-/m0/s1
InChIKeyVODALHSHRNLFFB-POWWTGBDSA-N
XLogP12.32
TPSA66.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.36
LogP ≤ 512.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,3S,7S,9E,11S,12S,13E,15S)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(1S,3R,4E,7E)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylnona-4,7-dienyl]-7-methyl-4,16-dioxabicyclo[13.1.0]hexadeca-9,13-dien-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,7S,9E,11S,12S,13E,15S)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(1S,3R,4E,7E)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylnona-4,7-dienyl]-7-methyl-4,16-dioxabicyclo[13.1.0]hexadeca-9,13-dien-5-one?
The IUPAC name of (1S,3S,7S,9E,11S,12S,13E,15S)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(1S,3R,4E,7E)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylnona-4,7-dienyl]-7-methyl-4,16-dioxabicyclo[13.1.0]hexadeca-9,13-dien-5-one (CID 44556502) is (1S,3S,7S,9E,11S,12S,13E,15S)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(1S,3R,4E,7E)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylnona-4,7-dienyl]-7-methyl-4,16-dioxabicyclo[13.1.0]hexadeca-9,13-dien-5-one.
What is the SMILES notation for (1S,3S,7S,9E,11S,12S,13E,15S)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(1S,3R,4E,7E)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylnona-4,7-dienyl]-7-methyl-4,16-dioxabicyclo[13.1.0]hexadeca-9,13-dien-5-one?
The canonical SMILES for (1S,3S,7S,9E,11S,12S,13E,15S)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(1S,3R,4E,7E)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylnona-4,7-dienyl]-7-methyl-4,16-dioxabicyclo[13.1.0]hexadeca-9,13-dien-5-one is C/C=C/C/C=C/[C@H](C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C[C@@H]2O[C@H]2/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)/C=C/C[C@H](C)CC(=O)O1.
What is the InChIKey of (1S,3S,7S,9E,11S,12S,13E,15S)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(1S,3R,4E,7E)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylnona-4,7-dienyl]-7-methyl-4,16-dioxabicyclo[13.1.0]hexadeca-9,13-dien-5-one?
The InChIKey is VODALHSHRNLFFB-POWWTGBDSA-N. The full InChI is InChI=1S/C43H80O6Si3/c1-19-20-21-22-24-32(2)29-39(49-52(17,18)43(10,11)12)38-31-37-34(45-37)27-28-36(48-51(15,16)42(7,8)9)35(47-50(13,14)41(4,5)6)26-23-25-33(3)30-40(44)46-38/h19-20,22-24,26-28,32-39H,21,25,29-31H2,1-18H3/b20-19+,24-22+,26-23+,28-27+/t32-,33-,34-,35-,36-,37-,38-,39-/m0/s1.
What are the key properties of (1S,3S,7S,9E,11S,12S,13E,15S)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(1S,3R,4E,7E)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylnona-4,7-dienyl]-7-methyl-4,16-dioxabicyclo[13.1.0]hexadeca-9,13-dien-5-one?
(1S,3S,7S,9E,11S,12S,13E,15S)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(1S,3R,4E,7E)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylnona-4,7-dienyl]-7-methyl-4,16-dioxabicyclo[13.1.0]hexadeca-9,13-dien-5-one has a molecular weight of 777.36 g/mol, XLogP of 12.32, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,7S,9E,11S,12S,13E,15S)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(1S,3R,4E,7E)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylnona-4,7-dienyl]-7-methyl-4,16-dioxabicyclo[13.1.0]hexadeca-9,13-dien-5-one is sourced from PubChem (CID 44556502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).