methyl 4-[[(3aS,4R,6S,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]sulfanyl]butanoate

C30H42O7SSi — CID 100939307

IUPACmethyl 4-[[(3aS,4R,6S,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]sulfanyl]butanoate
SMILESCOC(=O)CCCS[C@@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O
InChIInChI=1S/C30H42O7SSi/c1-29(2,3)39(21-14-9-7-10-15-21,22-16-11-8-12-17-22)34-20-23-26-27(37-30(4,5)36-26)25(32)28(35-23)38-19-13-18-24(31)33-6/h7-12,14-17,23,25-28,32H,13,18-20H2,1-6H3/t23-,25-,26+,27-,28+/m1/s1
InChIKeyMUINTTPKYASCMC-IPTPSVHJSA-N
MW574.81 g/mol
LogP3.86
Rot. Bonds10

About methyl 4-[[(3aS,4R,6S,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]sulfanyl]butanoate

methyl 4-[[(3aS,4R,6S,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]sulfanyl]butanoate (PubChem CID 100939307) has the molecular formula C30H42O7SSi and a molecular weight of 574.81 g/mol. Its IUPAC name is methyl 4-[[(3aS,4R,6S,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]sulfanyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[[(3aS,4R,6S,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]sulfanyl]butanoate
PubChem CID100939307
Molecular FormulaC30H42O7SSi
Molecular Weight574.81 g/mol
Exact Mass574.24
IUPAC Namemethyl 4-[[(3aS,4R,6S,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]sulfanyl]butanoate
SMILESCOC(=O)CCCS[C@@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O
InChIInChI=1S/C30H42O7SSi/c1-29(2,3)39(21-14-9-7-10-15-21,22-16-11-8-12-17-22)34-20-23-26-27(37-30(4,5)36-26)25(32)28(35-23)38-19-13-18-24(31)33-6/h7-12,14-17,23,25-28,32H,13,18-20H2,1-6H3/t23-,25-,26+,27-,28+/m1/s1
InChIKeyMUINTTPKYASCMC-IPTPSVHJSA-N
XLogP3.86
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.81
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 4-[[(3aS,4R,6S,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]sulfanyl]butanoate with MolForge

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Related Compounds

methyl 4-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]sulfanylbutanoate
CID 20739089
(3aS,6S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 58679030
(3aS,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 91310522
(3aR,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 73056658
(3aS,5S,6R,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 10960947
(4S,4aS,8R,8aR)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6,6-tetramethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carboxylic acid
CID 122173438
(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
3-[(3aS,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-hydroxy-2H-furan-5-one
CID 11733954
[(4S,5R)-5-[(2R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 101230365
(3aR,5S,6R,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-6-carbaldehyde
CID 140772714
(2S)-5-[[(3aS,4R,6R,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 100913747
[(3aS,4R,6R,7R,7aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4-sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
CID 12000417

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3aS,4R,6S,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]sulfanyl]butanoate?
The IUPAC name of methyl 4-[[(3aS,4R,6S,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]sulfanyl]butanoate (CID 100939307) is methyl 4-[[(3aS,4R,6S,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]sulfanyl]butanoate.
What is the SMILES notation for methyl 4-[[(3aS,4R,6S,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]sulfanyl]butanoate?
The canonical SMILES for methyl 4-[[(3aS,4R,6S,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]sulfanyl]butanoate is COC(=O)CCCS[C@@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O.
What is the InChIKey of methyl 4-[[(3aS,4R,6S,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]sulfanyl]butanoate?
The InChIKey is MUINTTPKYASCMC-IPTPSVHJSA-N. The full InChI is InChI=1S/C30H42O7SSi/c1-29(2,3)39(21-14-9-7-10-15-21,22-16-11-8-12-17-22)34-20-23-26-27(37-30(4,5)36-26)25(32)28(35-23)38-19-13-18-24(31)33-6/h7-12,14-17,23,25-28,32H,13,18-20H2,1-6H3/t23-,25-,26+,27-,28+/m1/s1.
What are the key properties of methyl 4-[[(3aS,4R,6S,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]sulfanyl]butanoate?
methyl 4-[[(3aS,4R,6S,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]sulfanyl]butanoate has a molecular weight of 574.81 g/mol, XLogP of 3.86, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3aS,4R,6S,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]sulfanyl]butanoate is sourced from PubChem (CID 100939307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).