(3Z,5S,6R,12S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-12-methyl-1-oxacyclododec-3-en-2-one

C18H34O4Si — CID 135021643

IUPAC(3Z,5S,6R,12S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-12-methyl-1-oxacyclododec-3-en-2-one
SMILESC[C@H]1CCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)/C=C\C(=O)O1
InChIInChI=1S/C18H34O4Si/c1-14-10-8-7-9-11-16(15(19)12-13-17(20)21-14)22-23(5,6)18(2,3)4/h12-16,19H,7-11H2,1-6H3/b13-12-/t14-,15-,16+/m0/s1
InChIKeyRYVDCALUOQJJQS-KNGOCNRGSA-N
MW342.55 g/mol
LogP4.19
Rot. Bonds2

About (3Z,5S,6R,12S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-12-methyl-1-oxacyclododec-3-en-2-one

(3Z,5S,6R,12S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-12-methyl-1-oxacyclododec-3-en-2-one (PubChem CID 135021643) has the molecular formula C18H34O4Si and a molecular weight of 342.55 g/mol. Its IUPAC name is (3Z,5S,6R,12S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-12-methyl-1-oxacyclododec-3-en-2-one.

Molecular Properties

Compound Name(3Z,5S,6R,12S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-12-methyl-1-oxacyclododec-3-en-2-one
PubChem CID135021643
Molecular FormulaC18H34O4Si
Molecular Weight342.55 g/mol
Exact Mass342.22
IUPAC Name(3Z,5S,6R,12S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-12-methyl-1-oxacyclododec-3-en-2-one
SMILESC[C@H]1CCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)/C=C\C(=O)O1
InChIInChI=1S/C18H34O4Si/c1-14-10-8-7-9-11-16(15(19)12-13-17(20)21-14)22-23(5,6)18(2,3)4/h12-16,19H,7-11H2,1-6H3/b13-12-/t14-,15-,16+/m0/s1
InChIKeyRYVDCALUOQJJQS-KNGOCNRGSA-N
XLogP4.19
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.55
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5r,6s,16r,3e)-5,6-Dihydroxy-16-methyloxacyclohexadec-3-en-2-one
CID 15737231
(5R,6S,15S,16R,E)-5,6,15-Trihydroxy-16-methyloxacyclohexadec-3-en-2-one
CID 132967554
(1R,3Z,7S,9E,11S,17R)-11-hydroxy-7-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 11634453
Cladospolide A
CID 11020642
(1R,3Z,7S,9E,11S,17R)-11-hydroxy-7-(hydroxymethyl)-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 44402264
[(5R)-dec-1-en-5-yl] (2E,4R,5R,7R)-4,5,7-trihydroxydeca-2,9-dienoate
CID 50911002
(3E,5S,6R,8R,14S)-5,6,8-trihydroxy-14-pentyl-1-oxacyclotetradec-3-en-2-one
CID 50911007
(3E,5S,6S,8S,14S)-5,6,8-trihydroxy-14-pentyl-1-oxacyclotetradec-3-en-2-one
CID 50911014
(3E,5R,6R,8R,14R)-5,6,8-trihydroxy-14-pentyl-1-oxacyclotetradec-3-en-2-one
CID 50911017
[(5R)-dec-1-en-5-yl] (2E,4S,5S,7S)-4,5,7-trihydroxydeca-2,9-dienoate
CID 50911018
[(5R)-dec-1-en-5-yl] (2E,4S,5S,7R)-4,5,7-trihydroxydeca-2,9-dienoate
CID 50911021
[(5S)-dec-1-en-5-yl] (2E,4S,5S,7R)-4,5,7-trihydroxydeca-2,9-dienoate
CID 50911022

Frequently Asked Questions

What is the IUPAC name of (3Z,5S,6R,12S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-12-methyl-1-oxacyclododec-3-en-2-one?
The IUPAC name of (3Z,5S,6R,12S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-12-methyl-1-oxacyclododec-3-en-2-one (CID 135021643) is (3Z,5S,6R,12S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-12-methyl-1-oxacyclododec-3-en-2-one.
What is the SMILES notation for (3Z,5S,6R,12S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-12-methyl-1-oxacyclododec-3-en-2-one?
The canonical SMILES for (3Z,5S,6R,12S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-12-methyl-1-oxacyclododec-3-en-2-one is C[C@H]1CCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)/C=C\C(=O)O1.
What is the InChIKey of (3Z,5S,6R,12S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-12-methyl-1-oxacyclododec-3-en-2-one?
The InChIKey is RYVDCALUOQJJQS-KNGOCNRGSA-N. The full InChI is InChI=1S/C18H34O4Si/c1-14-10-8-7-9-11-16(15(19)12-13-17(20)21-14)22-23(5,6)18(2,3)4/h12-16,19H,7-11H2,1-6H3/b13-12-/t14-,15-,16+/m0/s1.
What are the key properties of (3Z,5S,6R,12S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-12-methyl-1-oxacyclododec-3-en-2-one?
(3Z,5S,6R,12S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-12-methyl-1-oxacyclododec-3-en-2-one has a molecular weight of 342.55 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5S,6R,12S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-12-methyl-1-oxacyclododec-3-en-2-one is sourced from PubChem (CID 135021643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).