(1S,2R,4S)-2-[(1E,3E,5E)-3-methyltrideca-1,3,5-trienyl]-4-tri(propan-2-yl)silyloxycyclopentan-1-ol

C28H52O2Si — CID 10837196

IUPAC(1S,2R,4S)-2-[(1E,3E,5E)-3-methyltrideca-1,3,5-trienyl]-4-tri(propan-2-yl)silyloxycyclopentan-1-ol
SMILESCCCCCCC/C=C/C=C(C)/C=C/[C@H]1C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)C[C@@H]1O
InChIInChI=1S/C28H52O2Si/c1-9-10-11-12-13-14-15-16-17-25(8)18-19-26-20-27(21-28(26)29)30-31(22(2)3,23(4)5)24(6)7/h15-19,22-24,26-29H,9-14,20-21H2,1-8H3/b16-15+,19-18+,25-17+/t26-,27-,28-/m0/s1
InChIKeyZJCDTNQTMIEVBR-PHIQHNNQSA-N
MW448.81 g/mol
LogP8.74
Rot. Bonds14

About (1S,2R,4S)-2-[(1E,3E,5E)-3-methyltrideca-1,3,5-trienyl]-4-tri(propan-2-yl)silyloxycyclopentan-1-ol

(1S,2R,4S)-2-[(1E,3E,5E)-3-methyltrideca-1,3,5-trienyl]-4-tri(propan-2-yl)silyloxycyclopentan-1-ol (PubChem CID 10837196) has the molecular formula C28H52O2Si and a molecular weight of 448.81 g/mol. Its IUPAC name is (1S,2R,4S)-2-[(1E,3E,5E)-3-methyltrideca-1,3,5-trienyl]-4-tri(propan-2-yl)silyloxycyclopentan-1-ol.

Molecular Properties

Compound Name(1S,2R,4S)-2-[(1E,3E,5E)-3-methyltrideca-1,3,5-trienyl]-4-tri(propan-2-yl)silyloxycyclopentan-1-ol
PubChem CID10837196
Molecular FormulaC28H52O2Si
Molecular Weight448.81 g/mol
Exact Mass448.37
IUPAC Name(1S,2R,4S)-2-[(1E,3E,5E)-3-methyltrideca-1,3,5-trienyl]-4-tri(propan-2-yl)silyloxycyclopentan-1-ol
SMILESCCCCCCC/C=C/C=C(C)/C=C/[C@H]1C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)C[C@@H]1O
InChIInChI=1S/C28H52O2Si/c1-9-10-11-12-13-14-15-16-17-25(8)18-19-26-20-27(21-28(26)29)30-31(22(2)3,23(4)5)24(6)7/h15-19,22-24,26-29H,9-14,20-21H2,1-8H3/b16-15+,19-18+,25-17+/t26-,27-,28-/m0/s1
InChIKeyZJCDTNQTMIEVBR-PHIQHNNQSA-N
XLogP8.74
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.81
LogP ≤ 58.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S)-2-[(1E,3E,5E)-3-methyltrideca-1,3,5-trienyl]-4-tri(propan-2-yl)silyloxycyclopentan-1-ol?
The IUPAC name of (1S,2R,4S)-2-[(1E,3E,5E)-3-methyltrideca-1,3,5-trienyl]-4-tri(propan-2-yl)silyloxycyclopentan-1-ol (CID 10837196) is (1S,2R,4S)-2-[(1E,3E,5E)-3-methyltrideca-1,3,5-trienyl]-4-tri(propan-2-yl)silyloxycyclopentan-1-ol.
What is the SMILES notation for (1S,2R,4S)-2-[(1E,3E,5E)-3-methyltrideca-1,3,5-trienyl]-4-tri(propan-2-yl)silyloxycyclopentan-1-ol?
The canonical SMILES for (1S,2R,4S)-2-[(1E,3E,5E)-3-methyltrideca-1,3,5-trienyl]-4-tri(propan-2-yl)silyloxycyclopentan-1-ol is CCCCCCC/C=C/C=C(C)/C=C/[C@H]1C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)C[C@@H]1O.
What is the InChIKey of (1S,2R,4S)-2-[(1E,3E,5E)-3-methyltrideca-1,3,5-trienyl]-4-tri(propan-2-yl)silyloxycyclopentan-1-ol?
The InChIKey is ZJCDTNQTMIEVBR-PHIQHNNQSA-N. The full InChI is InChI=1S/C28H52O2Si/c1-9-10-11-12-13-14-15-16-17-25(8)18-19-26-20-27(21-28(26)29)30-31(22(2)3,23(4)5)24(6)7/h15-19,22-24,26-29H,9-14,20-21H2,1-8H3/b16-15+,19-18+,25-17+/t26-,27-,28-/m0/s1.
What are the key properties of (1S,2R,4S)-2-[(1E,3E,5E)-3-methyltrideca-1,3,5-trienyl]-4-tri(propan-2-yl)silyloxycyclopentan-1-ol?
(1S,2R,4S)-2-[(1E,3E,5E)-3-methyltrideca-1,3,5-trienyl]-4-tri(propan-2-yl)silyloxycyclopentan-1-ol has a molecular weight of 448.81 g/mol, XLogP of 8.74, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S)-2-[(1E,3E,5E)-3-methyltrideca-1,3,5-trienyl]-4-tri(propan-2-yl)silyloxycyclopentan-1-ol is sourced from PubChem (CID 10837196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).