(2R,3S)-3-ethenyl-3,7-dimethyl-2-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]oct-6-enoic acid

C24H46O3Si — CID 11165785

IUPAC(2R,3S)-3-ethenyl-3,7-dimethyl-2-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]oct-6-enoic acid
SMILESC=C[C@](C)(CCC=C(C)C)[C@H](C(=O)O)[C@H](C)CO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C24H46O3Si/c1-12-24(11,15-13-14-17(2)3)22(23(25)26)21(10)16-27-28(18(4)5,19(6)7)20(8)9/h12,14,18-22H,1,13,15-16H2,2-11H3,(H,25,26)/t21-,22+,24-/m1/s1
InChIKeyALYBZPOUIZCHPK-AOHZBQACSA-N
MW410.72 g/mol
LogP7.45
Rot. Bonds13

About (2R,3S)-3-ethenyl-3,7-dimethyl-2-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]oct-6-enoic acid

(2R,3S)-3-ethenyl-3,7-dimethyl-2-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]oct-6-enoic acid (PubChem CID 11165785) has the molecular formula C24H46O3Si and a molecular weight of 410.72 g/mol. Its IUPAC name is (2R,3S)-3-ethenyl-3,7-dimethyl-2-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]oct-6-enoic acid.

Molecular Properties

Compound Name(2R,3S)-3-ethenyl-3,7-dimethyl-2-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]oct-6-enoic acid
PubChem CID11165785
Molecular FormulaC24H46O3Si
Molecular Weight410.72 g/mol
Exact Mass410.32
IUPAC Name(2R,3S)-3-ethenyl-3,7-dimethyl-2-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]oct-6-enoic acid
SMILESC=C[C@](C)(CCC=C(C)C)[C@H](C(=O)O)[C@H](C)CO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C24H46O3Si/c1-12-24(11,15-13-14-17(2)3)22(23(25)26)21(10)16-27-28(18(4)5,19(6)7)20(8)9/h12,14,18-22H,1,13,15-16H2,2-11H3,(H,25,26)/t21-,22+,24-/m1/s1
InChIKeyALYBZPOUIZCHPK-AOHZBQACSA-N
XLogP7.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.72
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-ethenyl-3,7-dimethyl-2-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]oct-6-enoic acid?
The IUPAC name of (2R,3S)-3-ethenyl-3,7-dimethyl-2-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]oct-6-enoic acid (CID 11165785) is (2R,3S)-3-ethenyl-3,7-dimethyl-2-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]oct-6-enoic acid.
What is the SMILES notation for (2R,3S)-3-ethenyl-3,7-dimethyl-2-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]oct-6-enoic acid?
The canonical SMILES for (2R,3S)-3-ethenyl-3,7-dimethyl-2-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]oct-6-enoic acid is C=C[C@](C)(CCC=C(C)C)[C@H](C(=O)O)[C@H](C)CO[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of (2R,3S)-3-ethenyl-3,7-dimethyl-2-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]oct-6-enoic acid?
The InChIKey is ALYBZPOUIZCHPK-AOHZBQACSA-N. The full InChI is InChI=1S/C24H46O3Si/c1-12-24(11,15-13-14-17(2)3)22(23(25)26)21(10)16-27-28(18(4)5,19(6)7)20(8)9/h12,14,18-22H,1,13,15-16H2,2-11H3,(H,25,26)/t21-,22+,24-/m1/s1.
What are the key properties of (2R,3S)-3-ethenyl-3,7-dimethyl-2-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]oct-6-enoic acid?
(2R,3S)-3-ethenyl-3,7-dimethyl-2-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]oct-6-enoic acid has a molecular weight of 410.72 g/mol, XLogP of 7.45, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-ethenyl-3,7-dimethyl-2-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]oct-6-enoic acid is sourced from PubChem (CID 11165785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).