[(E,1S)-5-[tert-butyl(dimethyl)silyl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-methylidene-10-[(2R,6R)-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]dec-3-enyl] formate

C31H52O5Si — CID 89313890

IUPAC[(E,1S)-5-[tert-butyl(dimethyl)silyl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-methylidene-10-[(2R,6R)-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]dec-3-enyl] formate
SMILESC=CC[C@@H]1C=CC[C@@H](CCCC(=C)CC(/C=C/C[C@H](OC=O)[C@H]2COC(C)(C)O2)[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C31H52O5Si/c1-10-14-25-17-12-18-26(35-25)16-11-15-24(2)21-27(37(8,9)30(3,4)5)19-13-20-28(33-23-32)29-22-34-31(6,7)36-29/h10,12-13,17,19,23,25-29H,1-2,11,14-16,18,20-22H2,3-9H3/b19-13+/t25-,26-,27?,28+,29-/m1/s1
InChIKeyCNKXFOLPHWKPLI-CTVVIFDHSA-N
MW532.84 g/mol
LogP7.91
Rot. Bonds15

About [(E,1S)-5-[tert-butyl(dimethyl)silyl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-methylidene-10-[(2R,6R)-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]dec-3-enyl] formate

[(E,1S)-5-[tert-butyl(dimethyl)silyl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-methylidene-10-[(2R,6R)-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]dec-3-enyl] formate (PubChem CID 89313890) has the molecular formula C31H52O5Si and a molecular weight of 532.84 g/mol. Its IUPAC name is [(E,1S)-5-[tert-butyl(dimethyl)silyl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-methylidene-10-[(2R,6R)-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]dec-3-enyl] formate.

Molecular Properties

Compound Name[(E,1S)-5-[tert-butyl(dimethyl)silyl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-methylidene-10-[(2R,6R)-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]dec-3-enyl] formate
PubChem CID89313890
Molecular FormulaC31H52O5Si
Molecular Weight532.84 g/mol
Exact Mass532.36
IUPAC Name[(E,1S)-5-[tert-butyl(dimethyl)silyl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-methylidene-10-[(2R,6R)-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]dec-3-enyl] formate
SMILESC=CC[C@@H]1C=CC[C@@H](CCCC(=C)CC(/C=C/C[C@H](OC=O)[C@H]2COC(C)(C)O2)[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C31H52O5Si/c1-10-14-25-17-12-18-26(35-25)16-11-15-24(2)21-27(37(8,9)30(3,4)5)19-13-20-28(33-23-32)29-22-34-31(6,7)36-29/h10,12-13,17,19,23,25-29H,1-2,11,14-16,18,20-22H2,3-9H3/b19-13+/t25-,26-,27?,28+,29-/m1/s1
InChIKeyCNKXFOLPHWKPLI-CTVVIFDHSA-N
XLogP7.91
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.84
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E,1S)-5-[tert-butyl(dimethyl)silyl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-methylidene-10-[(2R,6R)-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]dec-3-enyl] formate?
The IUPAC name of [(E,1S)-5-[tert-butyl(dimethyl)silyl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-methylidene-10-[(2R,6R)-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]dec-3-enyl] formate (CID 89313890) is [(E,1S)-5-[tert-butyl(dimethyl)silyl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-methylidene-10-[(2R,6R)-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]dec-3-enyl] formate.
What is the SMILES notation for [(E,1S)-5-[tert-butyl(dimethyl)silyl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-methylidene-10-[(2R,6R)-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]dec-3-enyl] formate?
The canonical SMILES for [(E,1S)-5-[tert-butyl(dimethyl)silyl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-methylidene-10-[(2R,6R)-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]dec-3-enyl] formate is C=CC[C@@H]1C=CC[C@@H](CCCC(=C)CC(/C=C/C[C@H](OC=O)[C@H]2COC(C)(C)O2)[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of [(E,1S)-5-[tert-butyl(dimethyl)silyl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-methylidene-10-[(2R,6R)-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]dec-3-enyl] formate?
The InChIKey is CNKXFOLPHWKPLI-CTVVIFDHSA-N. The full InChI is InChI=1S/C31H52O5Si/c1-10-14-25-17-12-18-26(35-25)16-11-15-24(2)21-27(37(8,9)30(3,4)5)19-13-20-28(33-23-32)29-22-34-31(6,7)36-29/h10,12-13,17,19,23,25-29H,1-2,11,14-16,18,20-22H2,3-9H3/b19-13+/t25-,26-,27?,28+,29-/m1/s1.
What are the key properties of [(E,1S)-5-[tert-butyl(dimethyl)silyl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-methylidene-10-[(2R,6R)-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]dec-3-enyl] formate?
[(E,1S)-5-[tert-butyl(dimethyl)silyl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-methylidene-10-[(2R,6R)-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]dec-3-enyl] formate has a molecular weight of 532.84 g/mol, XLogP of 7.91, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1S)-5-[tert-butyl(dimethyl)silyl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-methylidene-10-[(2R,6R)-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]dec-3-enyl] formate is sourced from PubChem (CID 89313890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).