(5S,8Z,12R,13Z)-12-hydroxy-5-(methoxymethoxy)-12-methyl-13-phenylsulfanyl-1-oxacyclopentadeca-8,13-dien-6,10-diyn-2-one

C23H24O5S — CID 10716616

IUPAC(5S,8Z,12R,13Z)-12-hydroxy-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)/C(Sc2ccccc2)=C/COC(=O)CC1
InChIInChI=1S/C23H24O5S/c1-23(25)16-9-4-3-6-10-19(28-18-26-2)13-14-22(24)27-17-15-21(23)29-20-11-7-5-8-12-20/h3-5,7-8,11-12,15,19,25H,13-14,17-18H2,1-2H3/b4-3-,21-15-/t19-,23-/m1/s1
InChIKeyNMZIHJDINWVJHW-BNBIXHBASA-N
MW412.51 g/mol
LogP3.30
Rot. Bonds5

About (5S,8Z,12R,13Z)-12-hydroxy-5-(methoxymethoxy)-12-methyl-13-phenylsulfanyl-1-oxacyclopentadeca-8,13-dien-6,10-diyn-2-one

(5S,8Z,12R,13Z)-12-hydroxy-5-(methoxymethoxy)-12-methyl-13-phenylsulfanyl-1-oxacyclopentadeca-8,13-dien-6,10-diyn-2-one (PubChem CID 10716616) has the molecular formula C23H24O5S and a molecular weight of 412.51 g/mol. Its IUPAC name is (5S,8Z,12R,13Z)-12-hydroxy-5-(methoxymethoxy)-12-methyl-13-phenylsulfanyl-1-oxacyclopentadeca-8,13-dien-6,10-diyn-2-one.

Molecular Properties

Compound Name(5S,8Z,12R,13Z)-12-hydroxy-5-(methoxymethoxy)-12-methyl-13-phenylsulfanyl-1-oxacyclopentadeca-8,13-dien-6,10-diyn-2-one
PubChem CID10716616
Molecular FormulaC23H24O5S
Molecular Weight412.51 g/mol
Exact Mass412.13
IUPAC Name(5S,8Z,12R,13Z)-12-hydroxy-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)/C(Sc2ccccc2)=C/COC(=O)CC1
InChIInChI=1S/C23H24O5S/c1-23(25)16-9-4-3-6-10-19(28-18-26-2)13-14-22(24)27-17-15-21(23)29-20-11-7-5-8-12-20/h3-5,7-8,11-12,15,19,25H,13-14,17-18H2,1-2H3/b4-3-,21-15-/t19-,23-/m1/s1
InChIKeyNMZIHJDINWVJHW-BNBIXHBASA-N
XLogP3.30
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S,8Z,12R,13Z)-12-hydroxy-5-(methoxymethoxy)-12-methyl-13-phenylsulfanyl-1-oxacyclopentadeca-8,13-dien-6,10-diyn-2-one?
The IUPAC name of (5S,8Z,12R,13Z)-12-hydroxy-5-(methoxymethoxy)-12-methyl-13-phenylsulfanyl-1-oxacyclopentadeca-8,13-dien-6,10-diyn-2-one (CID 10716616) is (5S,8Z,12R,13Z)-12-hydroxy-5-(methoxymethoxy)-12-methyl-13-phenylsulfanyl-1-oxacyclopentadeca-8,13-dien-6,10-diyn-2-one.
What is the SMILES notation for (5S,8Z,12R,13Z)-12-hydroxy-5-(methoxymethoxy)-12-methyl-13-phenylsulfanyl-1-oxacyclopentadeca-8,13-dien-6,10-diyn-2-one?
The canonical SMILES for (5S,8Z,12R,13Z)-12-hydroxy-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)/C(Sc2ccccc2)=C/COC(=O)CC1.
What is the InChIKey of (5S,8Z,12R,13Z)-12-hydroxy-5-(methoxymethoxy)-12-methyl-13-phenylsulfanyl-1-oxacyclopentadeca-8,13-dien-6,10-diyn-2-one?
The InChIKey is NMZIHJDINWVJHW-BNBIXHBASA-N. The full InChI is InChI=1S/C23H24O5S/c1-23(25)16-9-4-3-6-10-19(28-18-26-2)13-14-22(24)27-17-15-21(23)29-20-11-7-5-8-12-20/h3-5,7-8,11-12,15,19,25H,13-14,17-18H2,1-2H3/b4-3-,21-15-/t19-,23-/m1/s1.
What are the key properties of (5S,8Z,12R,13Z)-12-hydroxy-5-(methoxymethoxy)-12-methyl-13-phenylsulfanyl-1-oxacyclopentadeca-8,13-dien-6,10-diyn-2-one?
(5S,8Z,12R,13Z)-12-hydroxy-5-(methoxymethoxy)-12-methyl-13-phenylsulfanyl-1-oxacyclopentadeca-8,13-dien-6,10-diyn-2-one has a molecular weight of 412.51 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8Z,12R,13Z)-12-hydroxy-5-(methoxymethoxy)-12-methyl-13-phenylsulfanyl-1-oxacyclopentadeca-8,13-dien-6,10-diyn-2-one is sourced from PubChem (CID 10716616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).