ethyl (4S,5S)-5-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-(benzylamino)-4-hydroxypent-2-enoate

C28H35NO7 — CID 138966012

IUPACethyl (4S,5S)-5-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-(benzylamino)-4-hydroxypent-2-enoate
SMILESCCOC(=O)C=C[C@H](O)[C@H](NCc1ccccc1)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1
InChIInChI=1S/C28H35NO7/c1-4-32-22(31)16-15-21(30)23(29-17-19-11-7-5-8-12-19)24-25(33-18-20-13-9-6-10-14-20)26-27(34-24)36-28(2,3)35-26/h5-16,21,23-27,29-30H,4,17-18H2,1-3H3/t21-,23-,24+,25-,26+,27+/m0/s1
InChIKeyWGVVFWIGEKEHNW-VKVVYBDYSA-N
MW497.59 g/mol
LogP3.09
Rot. Bonds11

About ethyl (4S,5S)-5-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-(benzylamino)-4-hydroxypent-2-enoate

ethyl (4S,5S)-5-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-(benzylamino)-4-hydroxypent-2-enoate (PubChem CID 138966012) has the molecular formula C28H35NO7 and a molecular weight of 497.59 g/mol. Its IUPAC name is ethyl (4S,5S)-5-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-(benzylamino)-4-hydroxypent-2-enoate.

Molecular Properties

Compound Nameethyl (4S,5S)-5-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-(benzylamino)-4-hydroxypent-2-enoate
PubChem CID138966012
Molecular FormulaC28H35NO7
Molecular Weight497.59 g/mol
Exact Mass497.24
IUPAC Nameethyl (4S,5S)-5-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-(benzylamino)-4-hydroxypent-2-enoate
SMILESCCOC(=O)C=C[C@H](O)[C@H](NCc1ccccc1)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1
InChIInChI=1S/C28H35NO7/c1-4-32-22(31)16-15-21(30)23(29-17-19-11-7-5-8-12-19)24-25(33-18-20-13-9-6-10-14-20)26-27(34-24)36-28(2,3)35-26/h5-16,21,23-27,29-30H,4,17-18H2,1-3H3/t21-,23-,24+,25-,26+,27+/m0/s1
InChIKeyWGVVFWIGEKEHNW-VKVVYBDYSA-N
XLogP3.09
TPSA95.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (4S,5S)-5-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-(benzylamino)-4-hydroxypent-2-enoate with MolForge

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Related Compounds

(3R)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[3-[[(1S)-1-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropyl]amino]propylamino]propan-1-ol
CID 76322870
Glycosylamine, 4
CID 71463478
ethyl 3-[(3aR,5R,6S,6aR)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(benzylamino)propanoate
CID 497032
3-[(6R)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(cyclopropylamino)propan-1-ol
CID 5275355
3-[(6R)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(dodecylamino)propan-1-ol
CID 5275356
3-[(6S)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(dodecylamino)propan-1-ol
CID 5275357
3-[(6R)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(hexadecylamino)propan-1-ol
CID 5275358
3-[(6R)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(octadecylamino)propan-1-ol
CID 5275359
3-[(6S)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(octadecylamino)propan-1-ol
CID 5275360
(3S)-3-[(3aR,6S,6aR)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[3-[[(1S)-1-[(3aR,6S,6aR)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxy-propyl]amino]propylamino]propan-1-ol
CID 6480997
(3S)-3-[(3aR,6S,6aR)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[7-[[(1S)-1-[(3aR,6S,6aR)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxy-propyl]amino]heptylamino]propan-1-ol
CID 6480998
(3S)-3-[(3aR,6S,6aR)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[8-[[(1S)-1-[(3aR,6S,6aR)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxy-propyl]amino]octylamino]propan-1-ol
CID 6480999

Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5S)-5-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-(benzylamino)-4-hydroxypent-2-enoate?
The IUPAC name of ethyl (4S,5S)-5-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-(benzylamino)-4-hydroxypent-2-enoate (CID 138966012) is ethyl (4S,5S)-5-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-(benzylamino)-4-hydroxypent-2-enoate.
What is the SMILES notation for ethyl (4S,5S)-5-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-(benzylamino)-4-hydroxypent-2-enoate?
The canonical SMILES for ethyl (4S,5S)-5-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-(benzylamino)-4-hydroxypent-2-enoate is CCOC(=O)C=C[C@H](O)[C@H](NCc1ccccc1)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1.
What is the InChIKey of ethyl (4S,5S)-5-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-(benzylamino)-4-hydroxypent-2-enoate?
The InChIKey is WGVVFWIGEKEHNW-VKVVYBDYSA-N. The full InChI is InChI=1S/C28H35NO7/c1-4-32-22(31)16-15-21(30)23(29-17-19-11-7-5-8-12-19)24-25(33-18-20-13-9-6-10-14-20)26-27(34-24)36-28(2,3)35-26/h5-16,21,23-27,29-30H,4,17-18H2,1-3H3/t21-,23-,24+,25-,26+,27+/m0/s1.
What are the key properties of ethyl (4S,5S)-5-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-(benzylamino)-4-hydroxypent-2-enoate?
ethyl (4S,5S)-5-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-(benzylamino)-4-hydroxypent-2-enoate has a molecular weight of 497.59 g/mol, XLogP of 3.09, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5S)-5-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-(benzylamino)-4-hydroxypent-2-enoate is sourced from PubChem (CID 138966012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).