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

C36H45NO10 — CID 158649472

IUPACprop-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
SMILESC=CCOC(=O)CC(CC(=O)CC[C@H](O)[C@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C36H45NO10/c1-6-17-42-31(40)19-22(37-34(41)43-20-28-26-13-9-7-11-24(26)25-12-8-10-14-27(25)28)18-23(38)15-16-29(39)32-33(47-36(4,5)46-32)30-21-44-35(2,3)45-30/h6-14,22,28-30,32-33,39H,1,15-21H2,2-5H3,(H,37,41)/t22?,29-,30+,32+,33+/m0/s1
InChIKeyIBWROYFXOUUQHV-FDWRVZQESA-N
MW651.75 g/mol
LogP4.78
Rot. Bonds14

About 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

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 (PubChem CID 158649472) has the molecular formula C36H45NO10 and a molecular weight of 651.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameprop-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
PubChem CID158649472
Molecular FormulaC36H45NO10
Molecular Weight651.75 g/mol
Exact Mass651.30
IUPAC Nameprop-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
SMILESC=CCOC(=O)CC(CC(=O)CC[C@H](O)[C@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C36H45NO10/c1-6-17-42-31(40)19-22(37-34(41)43-20-28-26-13-9-7-11-24(26)25-12-8-10-14-27(25)28)18-23(38)15-16-29(39)32-33(47-36(4,5)46-32)30-21-44-35(2,3)45-30/h6-14,22,28-30,32-33,39H,1,15-21H2,2-5H3,(H,37,41)/t22?,29-,30+,32+,33+/m0/s1
InChIKeyIBWROYFXOUUQHV-FDWRVZQESA-N
XLogP4.78
TPSA138.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.75
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

prop-2-enyl 5-[[5-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate
CID 176836980
bis(prop-2-enyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
CID 102479998
prop-2-enyl (3S)-4-(dimethylamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 167139879
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
[(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
(3S)-4-cyclopropyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 171703009
9H-fluoren-9-ylmethyl (3aR,4R,6aS)-4-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 10646050
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
CID 101120722
CID 101120722
prop-2-enyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 138502561
(3S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-5-oxo-5-prop-2-enoxypentanoic acid
CID 59669497
9H-fluoren-9-ylmethyl N-[(2R)-1-hydroxy-5-oxohexan-2-yl]carbamate
CID 59837877

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCOC(=O)CC(CC(=O)CC[C@H](O)[C@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 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?
The InChIKey is IBWROYFXOUUQHV-FDWRVZQESA-N. The full InChI is InChI=1S/C36H45NO10/c1-6-17-42-31(40)19-22(37-34(41)43-20-28-26-13-9-7-11-24(26)25-12-8-10-14-27(25)28)18-23(38)15-16-29(39)32-33(47-36(4,5)46-32)30-21-44-35(2,3)45-30/h6-14,22,28-30,32-33,39H,1,15-21H2,2-5H3,(H,37,41)/t22?,29-,30+,32+,33+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 651.75 g/mol, XLogP of 4.78, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158649472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).