(E,1S,2R)-1-[(4R)-2,2-ditert-butyl-1,3,2-dioxasilinan-4-yl]-2-methylhex-3-en-1-ol

C18H36O3Si — CID 10903584

IUPAC(E,1S,2R)-1-[(4R)-2,2-ditert-butyl-1,3,2-dioxasilinan-4-yl]-2-methylhex-3-en-1-ol
SMILESCC/C=C/[C@@H](C)[C@H](O)[C@H]1CCO[Si](C(C)(C)C)(C(C)(C)C)O1
InChIInChI=1S/C18H36O3Si/c1-9-10-11-14(2)16(19)15-12-13-20-22(21-15,17(3,4)5)18(6,7)8/h10-11,14-16,19H,9,12-13H2,1-8H3/b11-10+/t14-,15-,16+/m1/s1
InChIKeySHSGESOEDLOAIW-QCWRDMELSA-N
MW328.57 g/mol
LogP4.80
Rot. Bonds4

About (E,1S,2R)-1-[(4R)-2,2-ditert-butyl-1,3,2-dioxasilinan-4-yl]-2-methylhex-3-en-1-ol

(E,1S,2R)-1-[(4R)-2,2-ditert-butyl-1,3,2-dioxasilinan-4-yl]-2-methylhex-3-en-1-ol (PubChem CID 10903584) has the molecular formula C18H36O3Si and a molecular weight of 328.57 g/mol. Its IUPAC name is (E,1S,2R)-1-[(4R)-2,2-ditert-butyl-1,3,2-dioxasilinan-4-yl]-2-methylhex-3-en-1-ol.

Molecular Properties

Compound Name(E,1S,2R)-1-[(4R)-2,2-ditert-butyl-1,3,2-dioxasilinan-4-yl]-2-methylhex-3-en-1-ol
PubChem CID10903584
Molecular FormulaC18H36O3Si
Molecular Weight328.57 g/mol
Exact Mass328.24
IUPAC Name(E,1S,2R)-1-[(4R)-2,2-ditert-butyl-1,3,2-dioxasilinan-4-yl]-2-methylhex-3-en-1-ol
SMILESCC/C=C/[C@@H](C)[C@H](O)[C@H]1CCO[Si](C(C)(C)C)(C(C)(C)C)O1
InChIInChI=1S/C18H36O3Si/c1-9-10-11-14(2)16(19)15-12-13-20-22(21-15,17(3,4)5)18(6,7)8/h10-11,14-16,19H,9,12-13H2,1-8H3/b11-10+/t14-,15-,16+/m1/s1
InChIKeySHSGESOEDLOAIW-QCWRDMELSA-N
XLogP4.80
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.57
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methylhept-4-en-2-ol
CID 90779417
(E)-3,4-dimethyloct-5-enoic acid
CID 155168739
(E,3R)-2-methylhept-4-en-3-ol
CID 59911150
(Z)-2-methylhex-3-en-1-ol
CID 15174591
hept-4-ene-2,3-diol
CID 54484674
(E,5S)-5,6,6-trimethylhept-3-ene
CID 134979568
2-methylhept-4-en-3-ol
CID 54499499
(E)-2-methylhept-4-ene-1,3-diol
CID 14758919
3-ethyloct-5-ene-3,4-diol
CID 54450171
2-[(Z,2S)-hex-3-en-2-yl]oxyoxane
CID 58329904
2-(dimethylamino)-2-methyl-1-(oxan-4-yl)butan-1-ol
CID 79064392
(2S)-2-[(4R,5S)-2,2-ditert-butyl-5-methyl-1,3,2-dioxasilinan-4-yl]propanal
CID 10913151

Frequently Asked Questions

What is the IUPAC name of (E,1S,2R)-1-[(4R)-2,2-ditert-butyl-1,3,2-dioxasilinan-4-yl]-2-methylhex-3-en-1-ol?
The IUPAC name of (E,1S,2R)-1-[(4R)-2,2-ditert-butyl-1,3,2-dioxasilinan-4-yl]-2-methylhex-3-en-1-ol (CID 10903584) is (E,1S,2R)-1-[(4R)-2,2-ditert-butyl-1,3,2-dioxasilinan-4-yl]-2-methylhex-3-en-1-ol.
What is the SMILES notation for (E,1S,2R)-1-[(4R)-2,2-ditert-butyl-1,3,2-dioxasilinan-4-yl]-2-methylhex-3-en-1-ol?
The canonical SMILES for (E,1S,2R)-1-[(4R)-2,2-ditert-butyl-1,3,2-dioxasilinan-4-yl]-2-methylhex-3-en-1-ol is CC/C=C/[C@@H](C)[C@H](O)[C@H]1CCO[Si](C(C)(C)C)(C(C)(C)C)O1.
What is the InChIKey of (E,1S,2R)-1-[(4R)-2,2-ditert-butyl-1,3,2-dioxasilinan-4-yl]-2-methylhex-3-en-1-ol?
The InChIKey is SHSGESOEDLOAIW-QCWRDMELSA-N. The full InChI is InChI=1S/C18H36O3Si/c1-9-10-11-14(2)16(19)15-12-13-20-22(21-15,17(3,4)5)18(6,7)8/h10-11,14-16,19H,9,12-13H2,1-8H3/b11-10+/t14-,15-,16+/m1/s1.
What are the key properties of (E,1S,2R)-1-[(4R)-2,2-ditert-butyl-1,3,2-dioxasilinan-4-yl]-2-methylhex-3-en-1-ol?
(E,1S,2R)-1-[(4R)-2,2-ditert-butyl-1,3,2-dioxasilinan-4-yl]-2-methylhex-3-en-1-ol has a molecular weight of 328.57 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,1S,2R)-1-[(4R)-2,2-ditert-butyl-1,3,2-dioxasilinan-4-yl]-2-methylhex-3-en-1-ol is sourced from PubChem (CID 10903584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).