methyl (E,4S,5R)-5-[(5aR,7S,8S,9aR)-8-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5,5a,7,8,9,9a-hexahydro-4H-pyrano[3,2-d][1,3]dioxepin-7-yl]-4-hydroxyhex-2-enoate

C23H42O7Si — CID 101368659

IUPACmethyl (E,4S,5R)-5-[(5aR,7S,8S,9aR)-8-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5,5a,7,8,9,9a-hexahydro-4H-pyrano[3,2-d][1,3]dioxepin-7-yl]-4-hydroxyhex-2-enoate
SMILESCOC(=O)/C=C/[C@H](O)[C@@H](C)[C@@H]1O[C@@H]2CCOC(C)(C)O[C@@H]2C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H42O7Si/c1-15(16(24)10-11-20(25)26-7)21-19(30-31(8,9)22(2,3)4)14-18-17(28-21)12-13-27-23(5,6)29-18/h10-11,15-19,21,24H,12-14H2,1-9H3/b11-10+/t15-,16+,17-,18-,19+,21+/m1/s1
InChIKeyCXMFUMBTMYIRCJ-HUBDVBCRSA-N
MW458.67 g/mol
LogP3.80
Rot. Bonds6

About methyl (E,4S,5R)-5-[(5aR,7S,8S,9aR)-8-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5,5a,7,8,9,9a-hexahydro-4H-pyrano[3,2-d][1,3]dioxepin-7-yl]-4-hydroxyhex-2-enoate

methyl (E,4S,5R)-5-[(5aR,7S,8S,9aR)-8-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5,5a,7,8,9,9a-hexahydro-4H-pyrano[3,2-d][1,3]dioxepin-7-yl]-4-hydroxyhex-2-enoate (PubChem CID 101368659) has the molecular formula C23H42O7Si and a molecular weight of 458.67 g/mol. Its IUPAC name is methyl (E,4S,5R)-5-[(5aR,7S,8S,9aR)-8-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5,5a,7,8,9,9a-hexahydro-4H-pyrano[3,2-d][1,3]dioxepin-7-yl]-4-hydroxyhex-2-enoate.

Molecular Properties

Compound Namemethyl (E,4S,5R)-5-[(5aR,7S,8S,9aR)-8-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5,5a,7,8,9,9a-hexahydro-4H-pyrano[3,2-d][1,3]dioxepin-7-yl]-4-hydroxyhex-2-enoate
PubChem CID101368659
Molecular FormulaC23H42O7Si
Molecular Weight458.67 g/mol
Exact Mass458.27
IUPAC Namemethyl (E,4S,5R)-5-[(5aR,7S,8S,9aR)-8-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5,5a,7,8,9,9a-hexahydro-4H-pyrano[3,2-d][1,3]dioxepin-7-yl]-4-hydroxyhex-2-enoate
SMILESCOC(=O)/C=C/[C@H](O)[C@@H](C)[C@@H]1O[C@@H]2CCOC(C)(C)O[C@@H]2C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H42O7Si/c1-15(16(24)10-11-20(25)26-7)21-19(30-31(8,9)22(2,3)4)14-18-17(28-21)12-13-27-23(5,6)29-18/h10-11,15-19,21,24H,12-14H2,1-9H3/b11-10+/t15-,16+,17-,18-,19+,21+/m1/s1
InChIKeyCXMFUMBTMYIRCJ-HUBDVBCRSA-N
XLogP3.80
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.67
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (E,4S,5R)-5-[(5aR,7S,8S,9aR)-8-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5,5a,7,8,9,9a-hexahydro-4H-pyrano[3,2-d][1,3]dioxepin-7-yl]-4-hydroxyhex-2-enoate with MolForge

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Related Compounds

methyl (Z)-4-[(2R,3R,5S,6S)-6-[(2S)-but-3-en-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-3-methyloxan-2-yl]but-2-enoate
CID 158026162
methyl (E,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-[(4S,5S)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]hex-2-enoate
CID 46189514
4-O-[(1S,2E,4E)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hexa-2,4-dienyl] 1-O-methyl (Z)-but-2-enedioate
CID 10836852
methyl (E,4S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]pent-2-enoate
CID 102382081
methyl (3aR,4S,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,2,3a-trimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4-carboxylate
CID 102392357
methyl 2-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]propanoate
CID 141177675
methyl (E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate
CID 14379848
methyl (3aR,4R,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carboxylate
CID 46188176
methyl (2E,4R,5S,6S,7E,9E)-11-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5,9-dimethyl-6-tri(propan-2-yl)silyloxyundeca-2,7,9-trienoate
CID 11353231
methyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-5-cyclohexyl-3-methylpent-2-enoate
CID 134943935
methyl (Z,5R)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,5S)-5-[(Z,1R)-1-[tert-butyl(dimethyl)silyl]oxypent-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enoate
CID 11226527
methyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate
CID 11223436

Frequently Asked Questions

What is the IUPAC name of methyl (E,4S,5R)-5-[(5aR,7S,8S,9aR)-8-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5,5a,7,8,9,9a-hexahydro-4H-pyrano[3,2-d][1,3]dioxepin-7-yl]-4-hydroxyhex-2-enoate?
The IUPAC name of methyl (E,4S,5R)-5-[(5aR,7S,8S,9aR)-8-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5,5a,7,8,9,9a-hexahydro-4H-pyrano[3,2-d][1,3]dioxepin-7-yl]-4-hydroxyhex-2-enoate (CID 101368659) is methyl (E,4S,5R)-5-[(5aR,7S,8S,9aR)-8-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5,5a,7,8,9,9a-hexahydro-4H-pyrano[3,2-d][1,3]dioxepin-7-yl]-4-hydroxyhex-2-enoate.
What is the SMILES notation for methyl (E,4S,5R)-5-[(5aR,7S,8S,9aR)-8-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5,5a,7,8,9,9a-hexahydro-4H-pyrano[3,2-d][1,3]dioxepin-7-yl]-4-hydroxyhex-2-enoate?
The canonical SMILES for methyl (E,4S,5R)-5-[(5aR,7S,8S,9aR)-8-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5,5a,7,8,9,9a-hexahydro-4H-pyrano[3,2-d][1,3]dioxepin-7-yl]-4-hydroxyhex-2-enoate is COC(=O)/C=C/[C@H](O)[C@@H](C)[C@@H]1O[C@@H]2CCOC(C)(C)O[C@@H]2C[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (E,4S,5R)-5-[(5aR,7S,8S,9aR)-8-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5,5a,7,8,9,9a-hexahydro-4H-pyrano[3,2-d][1,3]dioxepin-7-yl]-4-hydroxyhex-2-enoate?
The InChIKey is CXMFUMBTMYIRCJ-HUBDVBCRSA-N. The full InChI is InChI=1S/C23H42O7Si/c1-15(16(24)10-11-20(25)26-7)21-19(30-31(8,9)22(2,3)4)14-18-17(28-21)12-13-27-23(5,6)29-18/h10-11,15-19,21,24H,12-14H2,1-9H3/b11-10+/t15-,16+,17-,18-,19+,21+/m1/s1.
What are the key properties of methyl (E,4S,5R)-5-[(5aR,7S,8S,9aR)-8-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5,5a,7,8,9,9a-hexahydro-4H-pyrano[3,2-d][1,3]dioxepin-7-yl]-4-hydroxyhex-2-enoate?
methyl (E,4S,5R)-5-[(5aR,7S,8S,9aR)-8-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5,5a,7,8,9,9a-hexahydro-4H-pyrano[3,2-d][1,3]dioxepin-7-yl]-4-hydroxyhex-2-enoate has a molecular weight of 458.67 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4S,5R)-5-[(5aR,7S,8S,9aR)-8-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5,5a,7,8,9,9a-hexahydro-4H-pyrano[3,2-d][1,3]dioxepin-7-yl]-4-hydroxyhex-2-enoate is sourced from PubChem (CID 101368659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).