(5R,8Z,12R,13Z)-12-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-12-methyl-13-phenylsulfanyl-1-oxacyclopentadeca-8,13-dien-6,10-diyn-2-one

C29H38O5SSi — CID 10815969

IUPAC(5R,8Z,12R,13Z)-12-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-12-methyl-13-phenylsulfanyl-1-oxacyclopentadeca-8,13-dien-6,10-diyn-2-one
SMILESCOCO[C@H]1C#C/C=C\C#C[C@@](C)(O[Si](C)(C)C(C)(C)C)/C(Sc2ccccc2)=C/COC(=O)CC1
InChIInChI=1S/C29H38O5SSi/c1-28(2,3)36(6,7)34-29(4)21-14-9-8-11-15-24(33-23-31-5)18-19-27(30)32-22-20-26(29)35-25-16-12-10-13-17-25/h8-10,12-13,16-17,20,24H,18-19,22-23H2,1-7H3/b9-8-,26-20-/t24-,29+/m0/s1
InChIKeyOFZUNOHLLKMHGV-FZRXDQGTSA-N
MW526.77 g/mol
LogP6.33
Rot. Bonds7

About (5R,8Z,12R,13Z)-12-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-12-methyl-13-phenylsulfanyl-1-oxacyclopentadeca-8,13-dien-6,10-diyn-2-one

(5R,8Z,12R,13Z)-12-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-12-methyl-13-phenylsulfanyl-1-oxacyclopentadeca-8,13-dien-6,10-diyn-2-one (PubChem CID 10815969) has the molecular formula C29H38O5SSi and a molecular weight of 526.77 g/mol. Its IUPAC name is (5R,8Z,12R,13Z)-12-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-12-methyl-13-phenylsulfanyl-1-oxacyclopentadeca-8,13-dien-6,10-diyn-2-one.

Molecular Properties

Compound Name(5R,8Z,12R,13Z)-12-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-12-methyl-13-phenylsulfanyl-1-oxacyclopentadeca-8,13-dien-6,10-diyn-2-one
PubChem CID10815969
Molecular FormulaC29H38O5SSi
Molecular Weight526.77 g/mol
Exact Mass526.22
IUPAC Name(5R,8Z,12R,13Z)-12-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-12-methyl-13-phenylsulfanyl-1-oxacyclopentadeca-8,13-dien-6,10-diyn-2-one
SMILESCOCO[C@H]1C#C/C=C\C#C[C@@](C)(O[Si](C)(C)C(C)(C)C)/C(Sc2ccccc2)=C/COC(=O)CC1
InChIInChI=1S/C29H38O5SSi/c1-28(2,3)36(6,7)34-29(4)21-14-9-8-11-15-24(33-23-31-5)18-19-27(30)32-22-20-26(29)35-25-16-12-10-13-17-25/h8-10,12-13,16-17,20,24H,18-19,22-23H2,1-7H3/b9-8-,26-20-/t24-,29+/m0/s1
InChIKeyOFZUNOHLLKMHGV-FZRXDQGTSA-N
XLogP6.33
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.77
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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': 'triple_bond', 'substructure': 'N/A'}

Analyze (5R,8Z,12R,13Z)-12-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-12-methyl-13-phenylsulfanyl-1-oxacyclopentadeca-8,13-dien-6,10-diyn-2-one with MolForge

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Related Compounds

(5S,8Z,12R,13Z)-12-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-12-methyl-13-phenylsulfanyl-1-oxacyclopentadeca-8,13-dien-6,10-diyn-2-one
CID 10649800
methyl (7Z,11R,12Z)-11-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-11-methyl-12-phenylsulfanyltetradeca-7,12-dien-5,9-diynoate
CID 134901495
ethyl (4S,7Z,11R,12Z)-11-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-4-(methoxymethoxy)-11-methyl-12-phenylsulfanyltetradeca-7,12-dien-5,9-diynoate
CID 10507331
(5S,8Z,12R,13Z)-12-hydroxy-5-(methoxymethoxy)-12-methyl-13-phenylsulfanyl-1-oxacyclopentadeca-8,13-dien-6,10-diyn-2-one
CID 10716616
(4S,7Z,11R,12Z)-11-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-4-(methoxymethoxy)-11-methyl-12-phenylsulfanyltetradeca-7,12-dien-5,9-diynoic acid
CID 10768914
(7Z,12Z)-11-[tert-butyl(dimethyl)silyl]oxy-11-methyl-12-phenylsulfanyl-1-oxacyclotetradeca-7,12-dien-5,9-diyn-2-one
CID 10950475
methyl (E)-2-(benzenesulfonyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(oxan-2-yloxy)undec-4-en-9-ynoate
CID 11135620
(6Z,11Z)-10-[tert-butyl(dimethyl)silyl]oxy-10-methyl-11-phenylsulfanyl-1-oxacyclotrideca-6,11-dien-4,8-diyn-2-one
CID 11761950
[(Z,5R)-9-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanyl-1-trimethylsilylnon-6-en-1,3-diyn-5-yl] acetate
CID 49794206

Frequently Asked Questions

What is the IUPAC name of (5R,8Z,12R,13Z)-12-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-12-methyl-13-phenylsulfanyl-1-oxacyclopentadeca-8,13-dien-6,10-diyn-2-one?
The IUPAC name of (5R,8Z,12R,13Z)-12-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-12-methyl-13-phenylsulfanyl-1-oxacyclopentadeca-8,13-dien-6,10-diyn-2-one (CID 10815969) is (5R,8Z,12R,13Z)-12-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-12-methyl-13-phenylsulfanyl-1-oxacyclopentadeca-8,13-dien-6,10-diyn-2-one.
What is the SMILES notation for (5R,8Z,12R,13Z)-12-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-12-methyl-13-phenylsulfanyl-1-oxacyclopentadeca-8,13-dien-6,10-diyn-2-one?
The canonical SMILES for (5R,8Z,12R,13Z)-12-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-12-methyl-13-phenylsulfanyl-1-oxacyclopentadeca-8,13-dien-6,10-diyn-2-one is COCO[C@H]1C#C/C=C\C#C[C@@](C)(O[Si](C)(C)C(C)(C)C)/C(Sc2ccccc2)=C/COC(=O)CC1.
What is the InChIKey of (5R,8Z,12R,13Z)-12-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-12-methyl-13-phenylsulfanyl-1-oxacyclopentadeca-8,13-dien-6,10-diyn-2-one?
The InChIKey is OFZUNOHLLKMHGV-FZRXDQGTSA-N. The full InChI is InChI=1S/C29H38O5SSi/c1-28(2,3)36(6,7)34-29(4)21-14-9-8-11-15-24(33-23-31-5)18-19-27(30)32-22-20-26(29)35-25-16-12-10-13-17-25/h8-10,12-13,16-17,20,24H,18-19,22-23H2,1-7H3/b9-8-,26-20-/t24-,29+/m0/s1.
What are the key properties of (5R,8Z,12R,13Z)-12-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-12-methyl-13-phenylsulfanyl-1-oxacyclopentadeca-8,13-dien-6,10-diyn-2-one?
(5R,8Z,12R,13Z)-12-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-12-methyl-13-phenylsulfanyl-1-oxacyclopentadeca-8,13-dien-6,10-diyn-2-one has a molecular weight of 526.77 g/mol, XLogP of 6.33, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8Z,12R,13Z)-12-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-12-methyl-13-phenylsulfanyl-1-oxacyclopentadeca-8,13-dien-6,10-diyn-2-one is sourced from PubChem (CID 10815969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).