(2S,3S)-2-[(2S,5S,6R,7S,8Z,10Z,12E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-methyltetradeca-8,10,12-trien-2-yl]-3-methyl-2,3-dihydropyran-6-one

C27H46O4Si — CID 15965829

IUPAC(2S,3S)-2-[(2S,5S,6R,7S,8Z,10Z,12E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-methyltetradeca-8,10,12-trien-2-yl]-3-methyl-2,3-dihydropyran-6-one
SMILESC/C=C/C=C\C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](O)CC[C@H](C)[C@@H]1OC(=O)C=C[C@@H]1C
InChIInChI=1S/C27H46O4Si/c1-10-11-12-13-14-15-24(31-32(8,9)27(5,6)7)22(4)23(28)18-16-20(2)26-21(3)17-19-25(29)30-26/h10-15,17,19-24,26,28H,16,18H2,1-9H3/b11-10+,13-12-,15-14-/t20-,21-,22+,23-,24-,26-/m0/s1
InChIKeyMKOJVVAWNDNIAN-FQBJAXBASA-N
MW462.75 g/mol
LogP6.60
Rot. Bonds11

About (2S,3S)-2-[(2S,5S,6R,7S,8Z,10Z,12E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-methyltetradeca-8,10,12-trien-2-yl]-3-methyl-2,3-dihydropyran-6-one

(2S,3S)-2-[(2S,5S,6R,7S,8Z,10Z,12E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-methyltetradeca-8,10,12-trien-2-yl]-3-methyl-2,3-dihydropyran-6-one (PubChem CID 15965829) has the molecular formula C27H46O4Si and a molecular weight of 462.75 g/mol. Its IUPAC name is (2S,3S)-2-[(2S,5S,6R,7S,8Z,10Z,12E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-methyltetradeca-8,10,12-trien-2-yl]-3-methyl-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2S,3S)-2-[(2S,5S,6R,7S,8Z,10Z,12E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-methyltetradeca-8,10,12-trien-2-yl]-3-methyl-2,3-dihydropyran-6-one
PubChem CID15965829
Molecular FormulaC27H46O4Si
Molecular Weight462.75 g/mol
Exact Mass462.32
IUPAC Name(2S,3S)-2-[(2S,5S,6R,7S,8Z,10Z,12E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-methyltetradeca-8,10,12-trien-2-yl]-3-methyl-2,3-dihydropyran-6-one
SMILESC/C=C/C=C\C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](O)CC[C@H](C)[C@@H]1OC(=O)C=C[C@@H]1C
InChIInChI=1S/C27H46O4Si/c1-10-11-12-13-14-15-24(31-32(8,9)27(5,6)7)22(4)23(28)18-16-20(2)26-21(3)17-19-25(29)30-26/h10-15,17,19-24,26,28H,16,18H2,1-9H3/b11-10+,13-12-,15-14-/t20-,21-,22+,23-,24-,26-/m0/s1
InChIKeyMKOJVVAWNDNIAN-FQBJAXBASA-N
XLogP6.60
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.75
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,3S)-2-[(2S,5S,6R,7S,8Z,10Z,12E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-methyltetradeca-8,10,12-trien-2-yl]-3-methyl-2,3-dihydropyran-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(2S,5S,6R,7S,8Z,10Z,12E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-methyltetradeca-8,10,12-trien-2-yl]-3-methyl-2,3-dihydropyran-6-one?
The IUPAC name of (2S,3S)-2-[(2S,5S,6R,7S,8Z,10Z,12E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-methyltetradeca-8,10,12-trien-2-yl]-3-methyl-2,3-dihydropyran-6-one (CID 15965829) is (2S,3S)-2-[(2S,5S,6R,7S,8Z,10Z,12E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-methyltetradeca-8,10,12-trien-2-yl]-3-methyl-2,3-dihydropyran-6-one.
What is the SMILES notation for (2S,3S)-2-[(2S,5S,6R,7S,8Z,10Z,12E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-methyltetradeca-8,10,12-trien-2-yl]-3-methyl-2,3-dihydropyran-6-one?
The canonical SMILES for (2S,3S)-2-[(2S,5S,6R,7S,8Z,10Z,12E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-methyltetradeca-8,10,12-trien-2-yl]-3-methyl-2,3-dihydropyran-6-one is C/C=C/C=C\C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](O)CC[C@H](C)[C@@H]1OC(=O)C=C[C@@H]1C.
What is the InChIKey of (2S,3S)-2-[(2S,5S,6R,7S,8Z,10Z,12E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-methyltetradeca-8,10,12-trien-2-yl]-3-methyl-2,3-dihydropyran-6-one?
The InChIKey is MKOJVVAWNDNIAN-FQBJAXBASA-N. The full InChI is InChI=1S/C27H46O4Si/c1-10-11-12-13-14-15-24(31-32(8,9)27(5,6)7)22(4)23(28)18-16-20(2)26-21(3)17-19-25(29)30-26/h10-15,17,19-24,26,28H,16,18H2,1-9H3/b11-10+,13-12-,15-14-/t20-,21-,22+,23-,24-,26-/m0/s1.
What are the key properties of (2S,3S)-2-[(2S,5S,6R,7S,8Z,10Z,12E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-methyltetradeca-8,10,12-trien-2-yl]-3-methyl-2,3-dihydropyran-6-one?
(2S,3S)-2-[(2S,5S,6R,7S,8Z,10Z,12E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-methyltetradeca-8,10,12-trien-2-yl]-3-methyl-2,3-dihydropyran-6-one has a molecular weight of 462.75 g/mol, XLogP of 6.60, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(2S,5S,6R,7S,8Z,10Z,12E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-methyltetradeca-8,10,12-trien-2-yl]-3-methyl-2,3-dihydropyran-6-one is sourced from PubChem (CID 15965829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).