(4R,4aR,8aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-4a,8a-dihydro-4H-pyrano[3,2-d][1,3]dioxin-6-one

C24H28O5Si — CID 10971944

IUPAC(4R,4aR,8aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-4a,8a-dihydro-4H-pyrano[3,2-d][1,3]dioxin-6-one
SMILESCC(C)(C)[Si](OC[C@H]1OCO[C@H]2C=CC(=O)O[C@H]21)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H28O5Si/c1-24(2,3)30(18-10-6-4-7-11-18,19-12-8-5-9-13-19)28-16-21-23-20(26-17-27-21)14-15-22(25)29-23/h4-15,20-21,23H,16-17H2,1-3H3/t20-,21+,23+/m0/s1
InChIKeyBTPPMJZMSADRRD-QZNHQXDQSA-N
MW424.57 g/mol
LogP2.79
Rot. Bonds5

About (4R,4aR,8aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-4a,8a-dihydro-4H-pyrano[3,2-d][1,3]dioxin-6-one

(4R,4aR,8aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-4a,8a-dihydro-4H-pyrano[3,2-d][1,3]dioxin-6-one (PubChem CID 10971944) has the molecular formula C24H28O5Si and a molecular weight of 424.57 g/mol. Its IUPAC name is (4R,4aR,8aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-4a,8a-dihydro-4H-pyrano[3,2-d][1,3]dioxin-6-one.

Molecular Properties

Compound Name(4R,4aR,8aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-4a,8a-dihydro-4H-pyrano[3,2-d][1,3]dioxin-6-one
PubChem CID10971944
Molecular FormulaC24H28O5Si
Molecular Weight424.57 g/mol
Exact Mass424.17
IUPAC Name(4R,4aR,8aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-4a,8a-dihydro-4H-pyrano[3,2-d][1,3]dioxin-6-one
SMILESCC(C)(C)[Si](OC[C@H]1OCO[C@H]2C=CC(=O)O[C@H]21)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H28O5Si/c1-24(2,3)30(18-10-6-4-7-11-18,19-12-8-5-9-13-19)28-16-21-23-20(26-17-27-21)14-15-22(25)29-23/h4-15,20-21,23H,16-17H2,1-3H3/t20-,21+,23+/m0/s1
InChIKeyBTPPMJZMSADRRD-QZNHQXDQSA-N
XLogP2.79
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,4S,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxabicyclo[3.1.0]hexan-2-one
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CID 102201918
4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one
CID 19358695
(3S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyloxolan-2-one
CID 71234875
(3R,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-4-methyloxolan-2-one
CID 11731767
(3aS,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 101470803
5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-2-one
CID 58011546
(4S,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethenyl-1,3-dioxolan-2-one
CID 134880347
2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutan-1-one
CID 14862243
cis-(1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropane-1-carbaldehyde;cis-(1S,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropane-1-carbaldehyde
CID 162119958
[(3aR,4R,7aR)-2-chloro-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxalumolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane
CID 134991651
(4S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxan-2-one
CID 163054050

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,8aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-4a,8a-dihydro-4H-pyrano[3,2-d][1,3]dioxin-6-one?
The IUPAC name of (4R,4aR,8aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-4a,8a-dihydro-4H-pyrano[3,2-d][1,3]dioxin-6-one (CID 10971944) is (4R,4aR,8aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-4a,8a-dihydro-4H-pyrano[3,2-d][1,3]dioxin-6-one.
What is the SMILES notation for (4R,4aR,8aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-4a,8a-dihydro-4H-pyrano[3,2-d][1,3]dioxin-6-one?
The canonical SMILES for (4R,4aR,8aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-4a,8a-dihydro-4H-pyrano[3,2-d][1,3]dioxin-6-one is CC(C)(C)[Si](OC[C@H]1OCO[C@H]2C=CC(=O)O[C@H]21)(c1ccccc1)c1ccccc1.
What is the InChIKey of (4R,4aR,8aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-4a,8a-dihydro-4H-pyrano[3,2-d][1,3]dioxin-6-one?
The InChIKey is BTPPMJZMSADRRD-QZNHQXDQSA-N. The full InChI is InChI=1S/C24H28O5Si/c1-24(2,3)30(18-10-6-4-7-11-18,19-12-8-5-9-13-19)28-16-21-23-20(26-17-27-21)14-15-22(25)29-23/h4-15,20-21,23H,16-17H2,1-3H3/t20-,21+,23+/m0/s1.
What are the key properties of (4R,4aR,8aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-4a,8a-dihydro-4H-pyrano[3,2-d][1,3]dioxin-6-one?
(4R,4aR,8aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-4a,8a-dihydro-4H-pyrano[3,2-d][1,3]dioxin-6-one has a molecular weight of 424.57 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,8aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-4a,8a-dihydro-4H-pyrano[3,2-d][1,3]dioxin-6-one is sourced from PubChem (CID 10971944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).