(4S,7R,8S,9S,13Z,16S)-4-[tert-butyl(dimethyl)silyl]oxy-13-ethyl-16-[(E)-1-iodoprop-1-en-2-yl]-5,5,7,8,9-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione

C31H55IO4Si — CID 58542621

IUPAC(4S,7R,8S,9S,13Z,16S)-4-[tert-butyl(dimethyl)silyl]oxy-13-ethyl-16-[(E)-1-iodoprop-1-en-2-yl]-5,5,7,8,9-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
SMILESCC/C1=C/C[C@@H](/C(C)=C/I)OC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)[C@H](C)[C@@H](C)[C@@H](C)CCC1
InChIInChI=1S/C31H55IO4Si/c1-13-25-16-14-15-21(2)23(4)24(5)29(34)31(9,10)27(36-37(11,12)30(6,7)8)19-28(33)35-26(18-17-25)22(3)20-32/h17,20-21,23-24,26-27H,13-16,18-19H2,1-12H3/b22-20+,25-17-/t21-,23-,24+,26-,27-/m0/s1
InChIKeyYCTCTXNMNZWHOE-ZVMPGHLMSA-N
MW646.77 g/mol
LogP9.43
Rot. Bonds4

About (4S,7R,8S,9S,13Z,16S)-4-[tert-butyl(dimethyl)silyl]oxy-13-ethyl-16-[(E)-1-iodoprop-1-en-2-yl]-5,5,7,8,9-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione

(4S,7R,8S,9S,13Z,16S)-4-[tert-butyl(dimethyl)silyl]oxy-13-ethyl-16-[(E)-1-iodoprop-1-en-2-yl]-5,5,7,8,9-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione (PubChem CID 58542621) has the molecular formula C31H55IO4Si and a molecular weight of 646.77 g/mol. Its IUPAC name is (4S,7R,8S,9S,13Z,16S)-4-[tert-butyl(dimethyl)silyl]oxy-13-ethyl-16-[(E)-1-iodoprop-1-en-2-yl]-5,5,7,8,9-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione.

Molecular Properties

Compound Name(4S,7R,8S,9S,13Z,16S)-4-[tert-butyl(dimethyl)silyl]oxy-13-ethyl-16-[(E)-1-iodoprop-1-en-2-yl]-5,5,7,8,9-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
PubChem CID58542621
Molecular FormulaC31H55IO4Si
Molecular Weight646.77 g/mol
Exact Mass646.29
IUPAC Name(4S,7R,8S,9S,13Z,16S)-4-[tert-butyl(dimethyl)silyl]oxy-13-ethyl-16-[(E)-1-iodoprop-1-en-2-yl]-5,5,7,8,9-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
SMILESCC/C1=C/C[C@@H](/C(C)=C/I)OC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)[C@H](C)[C@@H](C)[C@@H](C)CCC1
InChIInChI=1S/C31H55IO4Si/c1-13-25-16-14-15-21(2)23(4)24(5)29(34)31(9,10)27(36-37(11,12)30(6,7)8)19-28(33)35-26(18-17-25)22(3)20-32/h17,20-21,23-24,26-27H,13-16,18-19H2,1-12H3/b22-20+,25-17-/t21-,23-,24+,26-,27-/m0/s1
InChIKeyYCTCTXNMNZWHOE-ZVMPGHLMSA-N
XLogP9.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.77
LogP ≤ 59.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,7R,8S,9S,13Z,16S)-4-[tert-butyl(dimethyl)silyl]oxy-13-ethyl-16-[(E)-1-iodoprop-1-en-2-yl]-5,5,7,8,9-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione?
The IUPAC name of (4S,7R,8S,9S,13Z,16S)-4-[tert-butyl(dimethyl)silyl]oxy-13-ethyl-16-[(E)-1-iodoprop-1-en-2-yl]-5,5,7,8,9-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione (CID 58542621) is (4S,7R,8S,9S,13Z,16S)-4-[tert-butyl(dimethyl)silyl]oxy-13-ethyl-16-[(E)-1-iodoprop-1-en-2-yl]-5,5,7,8,9-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione.
What is the SMILES notation for (4S,7R,8S,9S,13Z,16S)-4-[tert-butyl(dimethyl)silyl]oxy-13-ethyl-16-[(E)-1-iodoprop-1-en-2-yl]-5,5,7,8,9-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione?
The canonical SMILES for (4S,7R,8S,9S,13Z,16S)-4-[tert-butyl(dimethyl)silyl]oxy-13-ethyl-16-[(E)-1-iodoprop-1-en-2-yl]-5,5,7,8,9-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione is CC/C1=C/C[C@@H](/C(C)=C/I)OC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)[C@H](C)[C@@H](C)[C@@H](C)CCC1.
What is the InChIKey of (4S,7R,8S,9S,13Z,16S)-4-[tert-butyl(dimethyl)silyl]oxy-13-ethyl-16-[(E)-1-iodoprop-1-en-2-yl]-5,5,7,8,9-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione?
The InChIKey is YCTCTXNMNZWHOE-ZVMPGHLMSA-N. The full InChI is InChI=1S/C31H55IO4Si/c1-13-25-16-14-15-21(2)23(4)24(5)29(34)31(9,10)27(36-37(11,12)30(6,7)8)19-28(33)35-26(18-17-25)22(3)20-32/h17,20-21,23-24,26-27H,13-16,18-19H2,1-12H3/b22-20+,25-17-/t21-,23-,24+,26-,27-/m0/s1.
What are the key properties of (4S,7R,8S,9S,13Z,16S)-4-[tert-butyl(dimethyl)silyl]oxy-13-ethyl-16-[(E)-1-iodoprop-1-en-2-yl]-5,5,7,8,9-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione?
(4S,7R,8S,9S,13Z,16S)-4-[tert-butyl(dimethyl)silyl]oxy-13-ethyl-16-[(E)-1-iodoprop-1-en-2-yl]-5,5,7,8,9-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione has a molecular weight of 646.77 g/mol, XLogP of 9.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R,8S,9S,13Z,16S)-4-[tert-butyl(dimethyl)silyl]oxy-13-ethyl-16-[(E)-1-iodoprop-1-en-2-yl]-5,5,7,8,9-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione is sourced from PubChem (CID 58542621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).