(4S)-4-[[(3aR,5R,6S,6aR)-2,2-dimethyl-5-(trityloxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3-methylidene-4-trimethylsilylazetidin-2-one

C34H39NO6Si — CID 23244633

IUPAC(4S)-4-[[(3aR,5R,6S,6aR)-2,2-dimethyl-5-(trityloxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3-methylidene-4-trimethylsilylazetidin-2-one
SMILESC=C1C(=O)N[C@@]1(O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1)[Si](C)(C)C
InChIInChI=1S/C34H39NO6Si/c1-23-30(36)35-34(23,42(4,5)6)40-28-27(38-31-29(28)39-32(2,3)41-31)22-37-33(24-16-10-7-11-17-24,25-18-12-8-13-19-25)26-20-14-9-15-21-26/h7-21,27-29,31H,1,22H2,2-6H3,(H,35,36)/t27-,28+,29-,31-,34+/m1/s1
InChIKeyLDSBNGFAIMGONX-NEBVFVISSA-N
MW585.77 g/mol
LogP5.52
Rot. Bonds9

About (4S)-4-[[(3aR,5R,6S,6aR)-2,2-dimethyl-5-(trityloxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3-methylidene-4-trimethylsilylazetidin-2-one

(4S)-4-[[(3aR,5R,6S,6aR)-2,2-dimethyl-5-(trityloxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3-methylidene-4-trimethylsilylazetidin-2-one (PubChem CID 23244633) has the molecular formula C34H39NO6Si and a molecular weight of 585.77 g/mol. Its IUPAC name is (4S)-4-[[(3aR,5R,6S,6aR)-2,2-dimethyl-5-(trityloxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3-methylidene-4-trimethylsilylazetidin-2-one.

Molecular Properties

Compound Name(4S)-4-[[(3aR,5R,6S,6aR)-2,2-dimethyl-5-(trityloxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3-methylidene-4-trimethylsilylazetidin-2-one
PubChem CID23244633
Molecular FormulaC34H39NO6Si
Molecular Weight585.77 g/mol
Exact Mass585.25
IUPAC Name(4S)-4-[[(3aR,5R,6S,6aR)-2,2-dimethyl-5-(trityloxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3-methylidene-4-trimethylsilylazetidin-2-one
SMILESC=C1C(=O)N[C@@]1(O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1)[Si](C)(C)C
InChIInChI=1S/C34H39NO6Si/c1-23-30(36)35-34(23,42(4,5)6)40-28-27(38-31-29(28)39-32(2,3)41-31)22-37-33(24-16-10-7-11-17-24,25-18-12-8-13-19-25)26-20-14-9-15-21-26/h7-21,27-29,31H,1,22H2,2-6H3,(H,35,36)/t27-,28+,29-,31-,34+/m1/s1
InChIKeyLDSBNGFAIMGONX-NEBVFVISSA-N
XLogP5.52
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.77
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(3aR,5R,6S,6aR)-6-ethoxy-2,2-dimethyl-5-(trityloxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 25178586
[(3aR,5R,6S,6aR)-2,2-dimethyl-5-(trityloxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 102013121
(3aR,5R,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-5-(trityloxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11016185
(3aR,5R,6R)-2,2-dimethyl-5-(trityloxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 155766260
[(Z)-2-[[(3aR,5R,6S,6aR)-2,2-dimethyl-5-(trityloxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]ethenyl]-dimethyl-phenylsilane
CID 100924495
(3aS,4R,6aR)-2,2-dimethyl-4-(trityloxymethyl)-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole
CID 14802943
(3aR,6R,7R,7aR)-7-hydroxy-2,2-dimethyl-6-(trityloxymethyl)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-4-one
CID 10837621
[(3aR,5R,6R,6aR)-2,2-dimethyl-5-(2-trityloxyacetyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 71312944
[(4aS,6R,7S,7aR)-2,2-dimethyl-6-(trityloxymethyl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] acetate
CID 126968723
7-[(3aS,4S,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135610491
4-[[(3aR,4R,6aS)-2,2-dimethyl-4-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-6-chloro-2-methylpyrimidine
CID 134931384
[2-[(3aS,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-oxoprop-1-enylidene]azanide
CID 135712955

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(3aR,5R,6S,6aR)-2,2-dimethyl-5-(trityloxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3-methylidene-4-trimethylsilylazetidin-2-one?
The IUPAC name of (4S)-4-[[(3aR,5R,6S,6aR)-2,2-dimethyl-5-(trityloxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3-methylidene-4-trimethylsilylazetidin-2-one (CID 23244633) is (4S)-4-[[(3aR,5R,6S,6aR)-2,2-dimethyl-5-(trityloxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3-methylidene-4-trimethylsilylazetidin-2-one.
What is the SMILES notation for (4S)-4-[[(3aR,5R,6S,6aR)-2,2-dimethyl-5-(trityloxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3-methylidene-4-trimethylsilylazetidin-2-one?
The canonical SMILES for (4S)-4-[[(3aR,5R,6S,6aR)-2,2-dimethyl-5-(trityloxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3-methylidene-4-trimethylsilylazetidin-2-one is C=C1C(=O)N[C@@]1(O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1)[Si](C)(C)C.
What is the InChIKey of (4S)-4-[[(3aR,5R,6S,6aR)-2,2-dimethyl-5-(trityloxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3-methylidene-4-trimethylsilylazetidin-2-one?
The InChIKey is LDSBNGFAIMGONX-NEBVFVISSA-N. The full InChI is InChI=1S/C34H39NO6Si/c1-23-30(36)35-34(23,42(4,5)6)40-28-27(38-31-29(28)39-32(2,3)41-31)22-37-33(24-16-10-7-11-17-24,25-18-12-8-13-19-25)26-20-14-9-15-21-26/h7-21,27-29,31H,1,22H2,2-6H3,(H,35,36)/t27-,28+,29-,31-,34+/m1/s1.
What are the key properties of (4S)-4-[[(3aR,5R,6S,6aR)-2,2-dimethyl-5-(trityloxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3-methylidene-4-trimethylsilylazetidin-2-one?
(4S)-4-[[(3aR,5R,6S,6aR)-2,2-dimethyl-5-(trityloxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3-methylidene-4-trimethylsilylazetidin-2-one has a molecular weight of 585.77 g/mol, XLogP of 5.52, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(3aR,5R,6S,6aR)-2,2-dimethyl-5-(trityloxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3-methylidene-4-trimethylsilylazetidin-2-one is sourced from PubChem (CID 23244633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).