4-[(2S,5R)-5-[(2R,3R)-3-[(3E,5R,6S)-6,7-dimethyl-2-methylidene-5-tri(propan-2-yl)silyloxyocta-3,7-dienyl]oxiran-2-yl]-5-hydroxy-3-methylidenepentan-2-yl]oxetan-2-one

C31H52O5Si — CID 11455405

IUPAC4-[(2S,5R)-5-[(2R,3R)-3-[(3E,5R,6S)-6,7-dimethyl-2-methylidene-5-tri(propan-2-yl)silyloxyocta-3,7-dienyl]oxiran-2-yl]-5-hydroxy-3-methylidenepentan-2-yl]oxetan-2-one
SMILESC=C(/C=C/[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)C(=C)C)C[C@H]1O[C@@H]1[C@H](O)CC(=C)[C@H](C)C1CC(=O)O1
InChIInChI=1S/C31H52O5Si/c1-18(2)24(11)27(36-37(19(3)4,20(5)6)21(7)8)14-13-22(9)15-29-31(35-29)26(32)16-23(10)25(12)28-17-30(33)34-28/h13-14,19-21,24-29,31-32H,1,9-10,15-17H2,2-8,11-12H3/b14-13+/t24-,25-,26+,27+,28?,29+,31+/m0/s1
InChIKeyYRFGTXRQVVNGTG-DNTZKZEASA-N
MW532.84 g/mol
LogP7.29
Rot. Bonds16

About 4-[(2S,5R)-5-[(2R,3R)-3-[(3E,5R,6S)-6,7-dimethyl-2-methylidene-5-tri(propan-2-yl)silyloxyocta-3,7-dienyl]oxiran-2-yl]-5-hydroxy-3-methylidenepentan-2-yl]oxetan-2-one

4-[(2S,5R)-5-[(2R,3R)-3-[(3E,5R,6S)-6,7-dimethyl-2-methylidene-5-tri(propan-2-yl)silyloxyocta-3,7-dienyl]oxiran-2-yl]-5-hydroxy-3-methylidenepentan-2-yl]oxetan-2-one (PubChem CID 11455405) has the molecular formula C31H52O5Si and a molecular weight of 532.84 g/mol. Its IUPAC name is 4-[(2S,5R)-5-[(2R,3R)-3-[(3E,5R,6S)-6,7-dimethyl-2-methylidene-5-tri(propan-2-yl)silyloxyocta-3,7-dienyl]oxiran-2-yl]-5-hydroxy-3-methylidenepentan-2-yl]oxetan-2-one.

Molecular Properties

Compound Name4-[(2S,5R)-5-[(2R,3R)-3-[(3E,5R,6S)-6,7-dimethyl-2-methylidene-5-tri(propan-2-yl)silyloxyocta-3,7-dienyl]oxiran-2-yl]-5-hydroxy-3-methylidenepentan-2-yl]oxetan-2-one
PubChem CID11455405
Molecular FormulaC31H52O5Si
Molecular Weight532.84 g/mol
Exact Mass532.36
IUPAC Name4-[(2S,5R)-5-[(2R,3R)-3-[(3E,5R,6S)-6,7-dimethyl-2-methylidene-5-tri(propan-2-yl)silyloxyocta-3,7-dienyl]oxiran-2-yl]-5-hydroxy-3-methylidenepentan-2-yl]oxetan-2-one
SMILESC=C(/C=C/[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)C(=C)C)C[C@H]1O[C@@H]1[C@H](O)CC(=C)[C@H](C)C1CC(=O)O1
InChIInChI=1S/C31H52O5Si/c1-18(2)24(11)27(36-37(19(3)4,20(5)6)21(7)8)14-13-22(9)15-29-31(35-29)26(32)16-23(10)25(12)28-17-30(33)34-28/h13-14,19-21,24-29,31-32H,1,9-10,15-17H2,2-8,11-12H3/b14-13+/t24-,25-,26+,27+,28?,29+,31+/m0/s1
InChIKeyYRFGTXRQVVNGTG-DNTZKZEASA-N
XLogP7.29
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.84
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'four_member_lactones', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 4-[(2S,5R)-5-[(2R,3R)-3-[(3E,5R,6S)-6,7-dimethyl-2-methylidene-5-tri(propan-2-yl)silyloxyocta-3,7-dienyl]oxiran-2-yl]-5-hydroxy-3-methylidenepentan-2-yl]oxetan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,5R)-5-[(2R,3R)-3-[(3E,5R,6S)-6,7-dimethyl-2-methylidene-5-tri(propan-2-yl)silyloxyocta-3,7-dienyl]oxiran-2-yl]-5-hydroxy-3-methylidenepentan-2-yl]oxetan-2-one?
The IUPAC name of 4-[(2S,5R)-5-[(2R,3R)-3-[(3E,5R,6S)-6,7-dimethyl-2-methylidene-5-tri(propan-2-yl)silyloxyocta-3,7-dienyl]oxiran-2-yl]-5-hydroxy-3-methylidenepentan-2-yl]oxetan-2-one (CID 11455405) is 4-[(2S,5R)-5-[(2R,3R)-3-[(3E,5R,6S)-6,7-dimethyl-2-methylidene-5-tri(propan-2-yl)silyloxyocta-3,7-dienyl]oxiran-2-yl]-5-hydroxy-3-methylidenepentan-2-yl]oxetan-2-one.
What is the SMILES notation for 4-[(2S,5R)-5-[(2R,3R)-3-[(3E,5R,6S)-6,7-dimethyl-2-methylidene-5-tri(propan-2-yl)silyloxyocta-3,7-dienyl]oxiran-2-yl]-5-hydroxy-3-methylidenepentan-2-yl]oxetan-2-one?
The canonical SMILES for 4-[(2S,5R)-5-[(2R,3R)-3-[(3E,5R,6S)-6,7-dimethyl-2-methylidene-5-tri(propan-2-yl)silyloxyocta-3,7-dienyl]oxiran-2-yl]-5-hydroxy-3-methylidenepentan-2-yl]oxetan-2-one is C=C(/C=C/[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)C(=C)C)C[C@H]1O[C@@H]1[C@H](O)CC(=C)[C@H](C)C1CC(=O)O1.
What is the InChIKey of 4-[(2S,5R)-5-[(2R,3R)-3-[(3E,5R,6S)-6,7-dimethyl-2-methylidene-5-tri(propan-2-yl)silyloxyocta-3,7-dienyl]oxiran-2-yl]-5-hydroxy-3-methylidenepentan-2-yl]oxetan-2-one?
The InChIKey is YRFGTXRQVVNGTG-DNTZKZEASA-N. The full InChI is InChI=1S/C31H52O5Si/c1-18(2)24(11)27(36-37(19(3)4,20(5)6)21(7)8)14-13-22(9)15-29-31(35-29)26(32)16-23(10)25(12)28-17-30(33)34-28/h13-14,19-21,24-29,31-32H,1,9-10,15-17H2,2-8,11-12H3/b14-13+/t24-,25-,26+,27+,28?,29+,31+/m0/s1.
What are the key properties of 4-[(2S,5R)-5-[(2R,3R)-3-[(3E,5R,6S)-6,7-dimethyl-2-methylidene-5-tri(propan-2-yl)silyloxyocta-3,7-dienyl]oxiran-2-yl]-5-hydroxy-3-methylidenepentan-2-yl]oxetan-2-one?
4-[(2S,5R)-5-[(2R,3R)-3-[(3E,5R,6S)-6,7-dimethyl-2-methylidene-5-tri(propan-2-yl)silyloxyocta-3,7-dienyl]oxiran-2-yl]-5-hydroxy-3-methylidenepentan-2-yl]oxetan-2-one has a molecular weight of 532.84 g/mol, XLogP of 7.29, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,5R)-5-[(2R,3R)-3-[(3E,5R,6S)-6,7-dimethyl-2-methylidene-5-tri(propan-2-yl)silyloxyocta-3,7-dienyl]oxiran-2-yl]-5-hydroxy-3-methylidenepentan-2-yl]oxetan-2-one is sourced from PubChem (CID 11455405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).