4-[(7R,8S)-3-(hydroxymethyl)-4,7-dimethyl-3-tri(propan-2-yl)silyloxy-4,4a,5,6,7,8-hexahydroisochromen-8-yl]butan-2-one

C25H46O4Si — CID 90139688

IUPAC4-[(7R,8S)-3-(hydroxymethyl)-4,7-dimethyl-3-tri(propan-2-yl)silyloxy-4,4a,5,6,7,8-hexahydroisochromen-8-yl]butan-2-one
SMILESCC(=O)CC[C@@H]1C2=COC(CO)(O[Si](C(C)C)(C(C)C)C(C)C)C(C)C2CC[C@H]1C
InChIInChI=1S/C25H46O4Si/c1-16(2)30(17(3)4,18(5)6)29-25(15-26)21(9)23-12-10-19(7)22(13-11-20(8)27)24(23)14-28-25/h14,16-19,21-23,26H,10-13,15H2,1-9H3/t19-,21?,22+,23?,25?/m1/s1
InChIKeyCQUISBAMOGMCQL-JDXNDGCKSA-N
MW438.73 g/mol
LogP6.45
Rot. Bonds9

About 4-[(7R,8S)-3-(hydroxymethyl)-4,7-dimethyl-3-tri(propan-2-yl)silyloxy-4,4a,5,6,7,8-hexahydroisochromen-8-yl]butan-2-one

4-[(7R,8S)-3-(hydroxymethyl)-4,7-dimethyl-3-tri(propan-2-yl)silyloxy-4,4a,5,6,7,8-hexahydroisochromen-8-yl]butan-2-one (PubChem CID 90139688) has the molecular formula C25H46O4Si and a molecular weight of 438.73 g/mol. Its IUPAC name is 4-[(7R,8S)-3-(hydroxymethyl)-4,7-dimethyl-3-tri(propan-2-yl)silyloxy-4,4a,5,6,7,8-hexahydroisochromen-8-yl]butan-2-one.

Molecular Properties

Compound Name4-[(7R,8S)-3-(hydroxymethyl)-4,7-dimethyl-3-tri(propan-2-yl)silyloxy-4,4a,5,6,7,8-hexahydroisochromen-8-yl]butan-2-one
PubChem CID90139688
Molecular FormulaC25H46O4Si
Molecular Weight438.73 g/mol
Exact Mass438.32
IUPAC Name4-[(7R,8S)-3-(hydroxymethyl)-4,7-dimethyl-3-tri(propan-2-yl)silyloxy-4,4a,5,6,7,8-hexahydroisochromen-8-yl]butan-2-one
SMILESCC(=O)CC[C@@H]1C2=COC(CO)(O[Si](C(C)C)(C(C)C)C(C)C)C(C)C2CC[C@H]1C
InChIInChI=1S/C25H46O4Si/c1-16(2)30(17(3)4,18(5)6)29-25(15-26)21(9)23-12-10-19(7)22(13-11-20(8)27)24(23)14-28-25/h14,16-19,21-23,26H,10-13,15H2,1-9H3/t19-,21?,22+,23?,25?/m1/s1
InChIKeyCQUISBAMOGMCQL-JDXNDGCKSA-N
XLogP6.45
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.73
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(7R,8S)-3-(hydroxymethyl)-4,7-dimethyl-3-tri(propan-2-yl)silyloxy-4,4a,5,6,7,8-hexahydroisochromen-8-yl]butan-2-one?
The IUPAC name of 4-[(7R,8S)-3-(hydroxymethyl)-4,7-dimethyl-3-tri(propan-2-yl)silyloxy-4,4a,5,6,7,8-hexahydroisochromen-8-yl]butan-2-one (CID 90139688) is 4-[(7R,8S)-3-(hydroxymethyl)-4,7-dimethyl-3-tri(propan-2-yl)silyloxy-4,4a,5,6,7,8-hexahydroisochromen-8-yl]butan-2-one.
What is the SMILES notation for 4-[(7R,8S)-3-(hydroxymethyl)-4,7-dimethyl-3-tri(propan-2-yl)silyloxy-4,4a,5,6,7,8-hexahydroisochromen-8-yl]butan-2-one?
The canonical SMILES for 4-[(7R,8S)-3-(hydroxymethyl)-4,7-dimethyl-3-tri(propan-2-yl)silyloxy-4,4a,5,6,7,8-hexahydroisochromen-8-yl]butan-2-one is CC(=O)CC[C@@H]1C2=COC(CO)(O[Si](C(C)C)(C(C)C)C(C)C)C(C)C2CC[C@H]1C.
What is the InChIKey of 4-[(7R,8S)-3-(hydroxymethyl)-4,7-dimethyl-3-tri(propan-2-yl)silyloxy-4,4a,5,6,7,8-hexahydroisochromen-8-yl]butan-2-one?
The InChIKey is CQUISBAMOGMCQL-JDXNDGCKSA-N. The full InChI is InChI=1S/C25H46O4Si/c1-16(2)30(17(3)4,18(5)6)29-25(15-26)21(9)23-12-10-19(7)22(13-11-20(8)27)24(23)14-28-25/h14,16-19,21-23,26H,10-13,15H2,1-9H3/t19-,21?,22+,23?,25?/m1/s1.
What are the key properties of 4-[(7R,8S)-3-(hydroxymethyl)-4,7-dimethyl-3-tri(propan-2-yl)silyloxy-4,4a,5,6,7,8-hexahydroisochromen-8-yl]butan-2-one?
4-[(7R,8S)-3-(hydroxymethyl)-4,7-dimethyl-3-tri(propan-2-yl)silyloxy-4,4a,5,6,7,8-hexahydroisochromen-8-yl]butan-2-one has a molecular weight of 438.73 g/mol, XLogP of 6.45, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7R,8S)-3-(hydroxymethyl)-4,7-dimethyl-3-tri(propan-2-yl)silyloxy-4,4a,5,6,7,8-hexahydroisochromen-8-yl]butan-2-one is sourced from PubChem (CID 90139688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).