(2S)-2-[(3R)-5-methyl-1-oxo-6,8-bis[tri(propan-2-yl)silyloxy]-3,4-dihydroisochromen-3-yl]propanal

C31H54O5Si2 — CID 16726250

IUPAC(2S)-2-[(3R)-5-methyl-1-oxo-6,8-bis[tri(propan-2-yl)silyloxy]-3,4-dihydroisochromen-3-yl]propanal
SMILESCc1c(O[Si](C(C)C)(C(C)C)C(C)C)cc(O[Si](C(C)C)(C(C)C)C(C)C)c2c1C[C@H]([C@H](C)C=O)OC2=O
InChIInChI=1S/C31H54O5Si2/c1-18(2)37(19(3)4,20(5)6)35-28-16-29(36-38(21(7)8,22(9)10)23(11)12)30-26(25(28)14)15-27(24(13)17-32)34-31(30)33/h16-24,27H,15H2,1-14H3/t24-,27-/m1/s1
InChIKeyHGDZNXUWFSLMHM-SHQCIBLASA-N
MW562.94 g/mol
LogP9.02
Rot. Bonds12

About (2S)-2-[(3R)-5-methyl-1-oxo-6,8-bis[tri(propan-2-yl)silyloxy]-3,4-dihydroisochromen-3-yl]propanal

(2S)-2-[(3R)-5-methyl-1-oxo-6,8-bis[tri(propan-2-yl)silyloxy]-3,4-dihydroisochromen-3-yl]propanal (PubChem CID 16726250) has the molecular formula C31H54O5Si2 and a molecular weight of 562.94 g/mol. Its IUPAC name is (2S)-2-[(3R)-5-methyl-1-oxo-6,8-bis[tri(propan-2-yl)silyloxy]-3,4-dihydroisochromen-3-yl]propanal.

Molecular Properties

Compound Name(2S)-2-[(3R)-5-methyl-1-oxo-6,8-bis[tri(propan-2-yl)silyloxy]-3,4-dihydroisochromen-3-yl]propanal
PubChem CID16726250
Molecular FormulaC31H54O5Si2
Molecular Weight562.94 g/mol
Exact Mass562.35
IUPAC Name(2S)-2-[(3R)-5-methyl-1-oxo-6,8-bis[tri(propan-2-yl)silyloxy]-3,4-dihydroisochromen-3-yl]propanal
SMILESCc1c(O[Si](C(C)C)(C(C)C)C(C)C)cc(O[Si](C(C)C)(C(C)C)C(C)C)c2c1C[C@H]([C@H](C)C=O)OC2=O
InChIInChI=1S/C31H54O5Si2/c1-18(2)37(19(3)4,20(5)6)35-28-16-29(36-38(21(7)8,22(9)10)23(11)12)30-26(25(28)14)15-27(24(13)17-32)34-31(30)33/h16-24,27H,15H2,1-14H3/t24-,27-/m1/s1
InChIKeyHGDZNXUWFSLMHM-SHQCIBLASA-N
XLogP9.02
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.94
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3R)-5-methyl-1-oxo-6,8-bis[tri(propan-2-yl)silyloxy]-3,4-dihydroisochromen-3-yl]propanal?
The IUPAC name of (2S)-2-[(3R)-5-methyl-1-oxo-6,8-bis[tri(propan-2-yl)silyloxy]-3,4-dihydroisochromen-3-yl]propanal (CID 16726250) is (2S)-2-[(3R)-5-methyl-1-oxo-6,8-bis[tri(propan-2-yl)silyloxy]-3,4-dihydroisochromen-3-yl]propanal.
What is the SMILES notation for (2S)-2-[(3R)-5-methyl-1-oxo-6,8-bis[tri(propan-2-yl)silyloxy]-3,4-dihydroisochromen-3-yl]propanal?
The canonical SMILES for (2S)-2-[(3R)-5-methyl-1-oxo-6,8-bis[tri(propan-2-yl)silyloxy]-3,4-dihydroisochromen-3-yl]propanal is Cc1c(O[Si](C(C)C)(C(C)C)C(C)C)cc(O[Si](C(C)C)(C(C)C)C(C)C)c2c1C[C@H]([C@H](C)C=O)OC2=O.
What is the InChIKey of (2S)-2-[(3R)-5-methyl-1-oxo-6,8-bis[tri(propan-2-yl)silyloxy]-3,4-dihydroisochromen-3-yl]propanal?
The InChIKey is HGDZNXUWFSLMHM-SHQCIBLASA-N. The full InChI is InChI=1S/C31H54O5Si2/c1-18(2)37(19(3)4,20(5)6)35-28-16-29(36-38(21(7)8,22(9)10)23(11)12)30-26(25(28)14)15-27(24(13)17-32)34-31(30)33/h16-24,27H,15H2,1-14H3/t24-,27-/m1/s1.
What are the key properties of (2S)-2-[(3R)-5-methyl-1-oxo-6,8-bis[tri(propan-2-yl)silyloxy]-3,4-dihydroisochromen-3-yl]propanal?
(2S)-2-[(3R)-5-methyl-1-oxo-6,8-bis[tri(propan-2-yl)silyloxy]-3,4-dihydroisochromen-3-yl]propanal has a molecular weight of 562.94 g/mol, XLogP of 9.02, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3R)-5-methyl-1-oxo-6,8-bis[tri(propan-2-yl)silyloxy]-3,4-dihydroisochromen-3-yl]propanal is sourced from PubChem (CID 16726250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).