ethyl (6S,9E,13S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-6,10-dimethyl-2-methylidene-13-propan-2-ylhexadeca-9,15-dienoate

C32H60O5Si — CID 71584367

IUPACethyl (6S,9E,13S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-6,10-dimethyl-2-methylidene-13-propan-2-ylhexadeca-9,15-dienoate
SMILESC=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CC/C(C)=C/CC[C@H](C)CC(CC(=C)C(=O)OCC)OCOC)C(C)C
InChIInChI=1S/C32H60O5Si/c1-14-30(37-38(12,13)32(8,9)10)29(24(3)4)20-19-25(5)17-16-18-26(6)21-28(36-23-34-11)22-27(7)31(33)35-15-2/h14,17,24,26,28-30H,1,7,15-16,18-23H2,2-6,8-13H3/b25-17+/t26-,28?,29-,30+/m0/s1
InChIKeyUSBFRNXKSMRCEB-QHLRPRQOSA-N
MW552.91 g/mol
LogP8.87
Rot. Bonds20

About ethyl (6S,9E,13S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-6,10-dimethyl-2-methylidene-13-propan-2-ylhexadeca-9,15-dienoate

ethyl (6S,9E,13S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-6,10-dimethyl-2-methylidene-13-propan-2-ylhexadeca-9,15-dienoate (PubChem CID 71584367) has the molecular formula C32H60O5Si and a molecular weight of 552.91 g/mol. Its IUPAC name is ethyl (6S,9E,13S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-6,10-dimethyl-2-methylidene-13-propan-2-ylhexadeca-9,15-dienoate.

Molecular Properties

Compound Nameethyl (6S,9E,13S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-6,10-dimethyl-2-methylidene-13-propan-2-ylhexadeca-9,15-dienoate
PubChem CID71584367
Molecular FormulaC32H60O5Si
Molecular Weight552.91 g/mol
Exact Mass552.42
IUPAC Nameethyl (6S,9E,13S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-6,10-dimethyl-2-methylidene-13-propan-2-ylhexadeca-9,15-dienoate
SMILESC=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CC/C(C)=C/CC[C@H](C)CC(CC(=C)C(=O)OCC)OCOC)C(C)C
InChIInChI=1S/C32H60O5Si/c1-14-30(37-38(12,13)32(8,9)10)29(24(3)4)20-19-25(5)17-16-18-26(6)21-28(36-23-34-11)22-27(7)31(33)35-15-2/h14,17,24,26,28-30H,1,7,15-16,18-23H2,2-6,8-13H3/b25-17+/t26-,28?,29-,30+/m0/s1
InChIKeyUSBFRNXKSMRCEB-QHLRPRQOSA-N
XLogP8.87
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.91
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (6S,9E,13S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-6,10-dimethyl-2-methylidene-13-propan-2-ylhexadeca-9,15-dienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (6S,9E,13S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-6,10-dimethyl-2-methylidene-13-propan-2-ylhexadeca-9,15-dienoate?
The IUPAC name of ethyl (6S,9E,13S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-6,10-dimethyl-2-methylidene-13-propan-2-ylhexadeca-9,15-dienoate (CID 71584367) is ethyl (6S,9E,13S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-6,10-dimethyl-2-methylidene-13-propan-2-ylhexadeca-9,15-dienoate.
What is the SMILES notation for ethyl (6S,9E,13S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-6,10-dimethyl-2-methylidene-13-propan-2-ylhexadeca-9,15-dienoate?
The canonical SMILES for ethyl (6S,9E,13S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-6,10-dimethyl-2-methylidene-13-propan-2-ylhexadeca-9,15-dienoate is C=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CC/C(C)=C/CC[C@H](C)CC(CC(=C)C(=O)OCC)OCOC)C(C)C.
What is the InChIKey of ethyl (6S,9E,13S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-6,10-dimethyl-2-methylidene-13-propan-2-ylhexadeca-9,15-dienoate?
The InChIKey is USBFRNXKSMRCEB-QHLRPRQOSA-N. The full InChI is InChI=1S/C32H60O5Si/c1-14-30(37-38(12,13)32(8,9)10)29(24(3)4)20-19-25(5)17-16-18-26(6)21-28(36-23-34-11)22-27(7)31(33)35-15-2/h14,17,24,26,28-30H,1,7,15-16,18-23H2,2-6,8-13H3/b25-17+/t26-,28?,29-,30+/m0/s1.
What are the key properties of ethyl (6S,9E,13S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-6,10-dimethyl-2-methylidene-13-propan-2-ylhexadeca-9,15-dienoate?
ethyl (6S,9E,13S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-6,10-dimethyl-2-methylidene-13-propan-2-ylhexadeca-9,15-dienoate has a molecular weight of 552.91 g/mol, XLogP of 8.87, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S,9E,13S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-6,10-dimethyl-2-methylidene-13-propan-2-ylhexadeca-9,15-dienoate is sourced from PubChem (CID 71584367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).