[(3S,5S)-2-[(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1,2-oxazolidin-5-yl] acetate

C33H40N2O10 — CID 101430942

IUPAC[(3S,5S)-2-[(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1,2-oxazolidin-5-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H](CNC(=O)OCC2c3ccccc3-c3ccccc32)N([C@H]2O[C@H]([C@H]3COC(C)(C)O3)[C@@H]3OC(C)(C)O[C@@H]32)O1
InChIInChI=1S/C33H40N2O10/c1-18(36)40-26-14-19(15-34-31(37)38-16-24-22-12-8-6-10-20(22)21-11-7-9-13-23(21)24)35(45-26)30-29-28(43-33(4,5)44-29)27(41-30)25-17-39-32(2,3)42-25/h6-13,19,24-30H,14-17H2,1-5H3,(H,34,37)/t19-,25+,26-,27+,28-,29-,30-/m0/s1
InChIKeyKKLIHKNQZHEMOK-YJEHQQNKSA-N
MW624.69 g/mol
LogP3.82
Rot. Bonds7

About [(3S,5S)-2-[(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1,2-oxazolidin-5-yl] acetate

[(3S,5S)-2-[(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1,2-oxazolidin-5-yl] acetate (PubChem CID 101430942) has the molecular formula C33H40N2O10 and a molecular weight of 624.69 g/mol. Its IUPAC name is [(3S,5S)-2-[(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1,2-oxazolidin-5-yl] acetate.

Molecular Properties

Compound Name[(3S,5S)-2-[(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1,2-oxazolidin-5-yl] acetate
PubChem CID101430942
Molecular FormulaC33H40N2O10
Molecular Weight624.69 g/mol
Exact Mass624.27
IUPAC Name[(3S,5S)-2-[(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1,2-oxazolidin-5-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H](CNC(=O)OCC2c3ccccc3-c3ccccc32)N([C@H]2O[C@H]([C@H]3COC(C)(C)O3)[C@@H]3OC(C)(C)O[C@@H]32)O1
InChIInChI=1S/C33H40N2O10/c1-18(36)40-26-14-19(15-34-31(37)38-16-24-22-12-8-6-10-20(22)21-11-7-9-13-23(21)24)35(45-26)30-29-28(43-33(4,5)44-29)27(41-30)25-17-39-32(2,3)42-25/h6-13,19,24-30H,14-17H2,1-5H3,(H,34,37)/t19-,25+,26-,27+,28-,29-,30-/m0/s1
InChIKeyKKLIHKNQZHEMOK-YJEHQQNKSA-N
XLogP3.82
TPSA123.25 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.69
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze [(3S,5S)-2-[(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1,2-oxazolidin-5-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

9H-fluoren-9-ylmethyl N-[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]carbamate
CID 67617703
(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(9H-fluoren-9-yloxy)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 11247285
prop-2-enyl (8S)-8-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-8-hydroxy-5-oxooctanoate
CID 158649472
methyl (3S,5S)-2-[(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3,5-dimethyl-1,2-oxazolidine-5-carboxylate
CID 101281787
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(1S,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoate
CID 118606163
[(3aS,4S,6S,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate
CID 97302276
5-(9H-fluoren-9-ylmethoxycarbonyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid
CID 85199648
(3aR,4S,6aS)-5-(9H-fluoren-9-ylmethoxycarbonyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid
CID 10597631
[(2R,3R,4R)-4,5-diacetyloxy-2-[(9H-fluoren-9-ylmethoxycarbonylamino)oxymethyl]oxolan-3-yl] acetate
CID 101019320
9H-fluoren-9-ylmethyl N-[(1-carbonochloridoylcyclohexyl)methyl]carbamate
CID 118380482
[(3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] N-ethylcarbamate
CID 101370528
9H-fluoren-9-ylmethyl (3S)-3-acetyl-6,6-dimethyl-1,5,2-dioxazinane-2-carboxylate
CID 138965947

Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-2-[(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1,2-oxazolidin-5-yl] acetate?
The IUPAC name of [(3S,5S)-2-[(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1,2-oxazolidin-5-yl] acetate (CID 101430942) is [(3S,5S)-2-[(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1,2-oxazolidin-5-yl] acetate.
What is the SMILES notation for [(3S,5S)-2-[(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1,2-oxazolidin-5-yl] acetate?
The canonical SMILES for [(3S,5S)-2-[(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1,2-oxazolidin-5-yl] acetate is CC(=O)O[C@@H]1C[C@@H](CNC(=O)OCC2c3ccccc3-c3ccccc32)N([C@H]2O[C@H]([C@H]3COC(C)(C)O3)[C@@H]3OC(C)(C)O[C@@H]32)O1.
What is the InChIKey of [(3S,5S)-2-[(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1,2-oxazolidin-5-yl] acetate?
The InChIKey is KKLIHKNQZHEMOK-YJEHQQNKSA-N. The full InChI is InChI=1S/C33H40N2O10/c1-18(36)40-26-14-19(15-34-31(37)38-16-24-22-12-8-6-10-20(22)21-11-7-9-13-23(21)24)35(45-26)30-29-28(43-33(4,5)44-29)27(41-30)25-17-39-32(2,3)42-25/h6-13,19,24-30H,14-17H2,1-5H3,(H,34,37)/t19-,25+,26-,27+,28-,29-,30-/m0/s1.
What are the key properties of [(3S,5S)-2-[(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1,2-oxazolidin-5-yl] acetate?
[(3S,5S)-2-[(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1,2-oxazolidin-5-yl] acetate has a molecular weight of 624.69 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-2-[(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1,2-oxazolidin-5-yl] acetate is sourced from PubChem (CID 101430942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).