(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-3,6-dihydro-2H-pyran-6-ol

C27H48O4Si — CID 134939960

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-3,6-dihydro-2H-pyran-6-ol
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/C27H48O4Si/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/h10-15,17,19-26,28-29H,16,18H2,1-9H3/b11-10+,13-12-,15-14-/t20-,21-,22+,23-,24-,25?,26-/m0/s1
InChIKeyKTXQVQLFYDBJEH-GGHWUXTESA-N
MW464.76 g/mol
LogP6.39
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-3,6-dihydro-2H-pyran-6-ol

(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-3,6-dihydro-2H-pyran-6-ol (PubChem CID 134939960) has the molecular formula C27H48O4Si and a molecular weight of 464.76 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-3,6-dihydro-2H-pyran-6-ol.

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-3,6-dihydro-2H-pyran-6-ol
PubChem CID134939960
Molecular FormulaC27H48O4Si
Molecular Weight464.76 g/mol
Exact Mass464.33
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-3,6-dihydro-2H-pyran-6-ol
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/C27H48O4Si/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/h10-15,17,19-26,28-29H,16,18H2,1-9H3/b11-10+,13-12-,15-14-/t20-,21-,22+,23-,24-,25?,26-/m0/s1
InChIKeyKTXQVQLFYDBJEH-GGHWUXTESA-N
XLogP6.39
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.76
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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-3,6-dihydro-2H-pyran-6-ol?
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-3,6-dihydro-2H-pyran-6-ol (CID 134939960) 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-3,6-dihydro-2H-pyran-6-ol.
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-3,6-dihydro-2H-pyran-6-ol?
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-3,6-dihydro-2H-pyran-6-ol 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-3,6-dihydro-2H-pyran-6-ol?
The InChIKey is KTXQVQLFYDBJEH-GGHWUXTESA-N. The full InChI is InChI=1S/C27H48O4Si/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/h10-15,17,19-26,28-29H,16,18H2,1-9H3/b11-10+,13-12-,15-14-/t20-,21-,22+,23-,24-,25?,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-3,6-dihydro-2H-pyran-6-ol?
(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-3,6-dihydro-2H-pyran-6-ol has a molecular weight of 464.76 g/mol, XLogP of 6.39, 11 rotatable bonds, 2 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-3,6-dihydro-2H-pyran-6-ol is sourced from PubChem (CID 134939960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).