(6aR,8S,9S)-9-chloro-8-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9-carbaldehyde

C19H37ClO5Si2 — CID 159067067

IUPAC(6aR,8S,9S)-9-chloro-8-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9-carbaldehyde
SMILESCC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](C)[C@@](Cl)(C=O)C2O[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C19H37ClO5Si2/c1-12(2)26(13(3)4)22-10-17-18(19(20,11-21)16(9)23-17)24-27(25-26,14(5)6)15(7)8/h11-18H,10H2,1-9H3/t16-,17+,18?,19-/m0/s1
InChIKeyXOHRCMVDUIGCTH-SWDXFRIISA-N
MW437.13 g/mol
LogP4.91
Rot. Bonds5

About (6aR,8S,9S)-9-chloro-8-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9-carbaldehyde

(6aR,8S,9S)-9-chloro-8-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9-carbaldehyde (PubChem CID 159067067) has the molecular formula C19H37ClO5Si2 and a molecular weight of 437.13 g/mol. Its IUPAC name is (6aR,8S,9S)-9-chloro-8-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9-carbaldehyde.

Molecular Properties

Compound Name(6aR,8S,9S)-9-chloro-8-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9-carbaldehyde
PubChem CID159067067
Molecular FormulaC19H37ClO5Si2
Molecular Weight437.13 g/mol
Exact Mass436.19
IUPAC Name(6aR,8S,9S)-9-chloro-8-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9-carbaldehyde
SMILESCC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](C)[C@@](Cl)(C=O)C2O[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C19H37ClO5Si2/c1-12(2)26(13(3)4)22-10-17-18(19(20,11-21)16(9)23-17)24-27(25-26,14(5)6)15(7)8/h11-18H,10H2,1-9H3/t16-,17+,18?,19-/m0/s1
InChIKeyXOHRCMVDUIGCTH-SWDXFRIISA-N
XLogP4.91
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.13
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6aR,8S,9aS)-9-chloro-8-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9-carbaldehyde
CID 159067070

Frequently Asked Questions

What is the IUPAC name of (6aR,8S,9S)-9-chloro-8-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9-carbaldehyde?
The IUPAC name of (6aR,8S,9S)-9-chloro-8-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9-carbaldehyde (CID 159067067) is (6aR,8S,9S)-9-chloro-8-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9-carbaldehyde.
What is the SMILES notation for (6aR,8S,9S)-9-chloro-8-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9-carbaldehyde?
The canonical SMILES for (6aR,8S,9S)-9-chloro-8-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9-carbaldehyde is CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](C)[C@@](Cl)(C=O)C2O[Si](C(C)C)(C(C)C)O1.
What is the InChIKey of (6aR,8S,9S)-9-chloro-8-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9-carbaldehyde?
The InChIKey is XOHRCMVDUIGCTH-SWDXFRIISA-N. The full InChI is InChI=1S/C19H37ClO5Si2/c1-12(2)26(13(3)4)22-10-17-18(19(20,11-21)16(9)23-17)24-27(25-26,14(5)6)15(7)8/h11-18H,10H2,1-9H3/t16-,17+,18?,19-/m0/s1.
What are the key properties of (6aR,8S,9S)-9-chloro-8-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9-carbaldehyde?
(6aR,8S,9S)-9-chloro-8-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9-carbaldehyde has a molecular weight of 437.13 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,8S,9S)-9-chloro-8-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9-carbaldehyde is sourced from PubChem (CID 159067067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).