(2R)-2-[(Z,3S,5R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-triethylsilyloxyhept-1-enyl]-2,3-dihydropyran-6-one

C30H60O5Si3 — CID 11410667

IUPAC(2R)-2-[(Z,3S,5R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-triethylsilyloxyhept-1-enyl]-2,3-dihydropyran-6-one
SMILESCC[Si](CC)(CC)O[C@H](C[C@@H](/C=C\[C@H]1CC=CC(=O)O1)O[Si](C)(C)C(C)(C)C)[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H60O5Si3/c1-15-38(16-2,17-3)35-27(24(4)33-36(11,12)29(5,6)7)23-26(34-37(13,14)30(8,9)10)22-21-25-19-18-20-28(31)32-25/h18,20-22,24-27H,15-17,19,23H2,1-14H3/b22-21-/t24-,25+,26+,27+/m0/s1
InChIKeyXNWNIFVIWTUERP-QAUDGAHSSA-N
MW585.06 g/mol
LogP9.00
Rot. Bonds14

About (2R)-2-[(Z,3S,5R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-triethylsilyloxyhept-1-enyl]-2,3-dihydropyran-6-one

(2R)-2-[(Z,3S,5R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-triethylsilyloxyhept-1-enyl]-2,3-dihydropyran-6-one (PubChem CID 11410667) has the molecular formula C30H60O5Si3 and a molecular weight of 585.06 g/mol. Its IUPAC name is (2R)-2-[(Z,3S,5R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-triethylsilyloxyhept-1-enyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2R)-2-[(Z,3S,5R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-triethylsilyloxyhept-1-enyl]-2,3-dihydropyran-6-one
PubChem CID11410667
Molecular FormulaC30H60O5Si3
Molecular Weight585.06 g/mol
Exact Mass584.37
IUPAC Name(2R)-2-[(Z,3S,5R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-triethylsilyloxyhept-1-enyl]-2,3-dihydropyran-6-one
SMILESCC[Si](CC)(CC)O[C@H](C[C@@H](/C=C\[C@H]1CC=CC(=O)O1)O[Si](C)(C)C(C)(C)C)[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H60O5Si3/c1-15-38(16-2,17-3)35-27(24(4)33-36(11,12)29(5,6)7)23-26(34-37(13,14)30(8,9)10)22-21-25-19-18-20-28(31)32-25/h18,20-22,24-27H,15-17,19,23H2,1-14H3/b22-21-/t24-,25+,26+,27+/m0/s1
InChIKeyXNWNIFVIWTUERP-QAUDGAHSSA-N
XLogP9.00
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.06
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]acetate
CID 9823928
methyl (Z)-3-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]prop-2-enoate
CID 16066828
methyl (E)-3-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]prop-2-enoate
CID 12192990
methyl (E)-4-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]but-2-enoate
CID 44397378
(E)-3-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]prop-2-enoic acid
CID 12192991
methyl (E)-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]prop-2-enoate
CID 14656184
methyl (Z)-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]prop-2-enoate
CID 44397488
ethyl (E)-3-[(2R,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-ethoxy-2-oxoethylidene)oxan-2-yl]prop-2-enoate
CID 15934809
ethyl (2E,4E)-5-[(2R,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-ethoxy-2-oxoethylidene)oxan-2-yl]penta-2,4-dienoate
CID 15934810
diethyl (2E,4S,5S,6E)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]octa-2,6-dienedioate
CID 10838660
(3Z,5E,8S,9E,11Z,14S,16R,17E,19E,24R)-8-[tert-butyl(dimethyl)silyl]oxy-24-methyl-14,16-bis(triethylsilyloxy)-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one
CID 10974685
ethyl (E,5S,6R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylhept-2-enoate
CID 11080521

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(Z,3S,5R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-triethylsilyloxyhept-1-enyl]-2,3-dihydropyran-6-one?
The IUPAC name of (2R)-2-[(Z,3S,5R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-triethylsilyloxyhept-1-enyl]-2,3-dihydropyran-6-one (CID 11410667) is (2R)-2-[(Z,3S,5R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-triethylsilyloxyhept-1-enyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for (2R)-2-[(Z,3S,5R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-triethylsilyloxyhept-1-enyl]-2,3-dihydropyran-6-one?
The canonical SMILES for (2R)-2-[(Z,3S,5R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-triethylsilyloxyhept-1-enyl]-2,3-dihydropyran-6-one is CC[Si](CC)(CC)O[C@H](C[C@@H](/C=C\[C@H]1CC=CC(=O)O1)O[Si](C)(C)C(C)(C)C)[C@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2R)-2-[(Z,3S,5R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-triethylsilyloxyhept-1-enyl]-2,3-dihydropyran-6-one?
The InChIKey is XNWNIFVIWTUERP-QAUDGAHSSA-N. The full InChI is InChI=1S/C30H60O5Si3/c1-15-38(16-2,17-3)35-27(24(4)33-36(11,12)29(5,6)7)23-26(34-37(13,14)30(8,9)10)22-21-25-19-18-20-28(31)32-25/h18,20-22,24-27H,15-17,19,23H2,1-14H3/b22-21-/t24-,25+,26+,27+/m0/s1.
What are the key properties of (2R)-2-[(Z,3S,5R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-triethylsilyloxyhept-1-enyl]-2,3-dihydropyran-6-one?
(2R)-2-[(Z,3S,5R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-triethylsilyloxyhept-1-enyl]-2,3-dihydropyran-6-one has a molecular weight of 585.06 g/mol, XLogP of 9.00, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(Z,3S,5R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-triethylsilyloxyhept-1-enyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 11410667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).