(E)-4-[(2S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-3-oxooxan-2-yl]-4-methylpent-2-enal

C30H48O7Si — CID 87214192

IUPAC(E)-4-[(2S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-3-oxooxan-2-yl]-4-methylpent-2-enal
SMILESCO[C@@]1(C(C)(C)/C=C/C=O)O[C@H](C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)OCOCc2ccccc2)CCC1=O
InChIInChI=1S/C30H48O7Si/c1-23(35-22-34-21-24-14-11-10-12-15-24)26(37-38(8,9)28(2,3)4)20-25-16-17-27(32)30(33-7,36-25)29(5,6)18-13-19-31/h10-15,18-19,23,25-26H,16-17,20-22H2,1-9H3/b18-13+/t23-,25+,26-,30-/m1/s1
InChIKeyMJQKOCSZZPCMTR-CHNROWKQSA-N
MW548.79 g/mol
LogP6.22
Rot. Bonds14

About (E)-4-[(2S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-3-oxooxan-2-yl]-4-methylpent-2-enal

(E)-4-[(2S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-3-oxooxan-2-yl]-4-methylpent-2-enal (PubChem CID 87214192) has the molecular formula C30H48O7Si and a molecular weight of 548.79 g/mol. Its IUPAC name is (E)-4-[(2S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-3-oxooxan-2-yl]-4-methylpent-2-enal.

Molecular Properties

Compound Name(E)-4-[(2S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-3-oxooxan-2-yl]-4-methylpent-2-enal
PubChem CID87214192
Molecular FormulaC30H48O7Si
Molecular Weight548.79 g/mol
Exact Mass548.32
IUPAC Name(E)-4-[(2S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-3-oxooxan-2-yl]-4-methylpent-2-enal
SMILESCO[C@@]1(C(C)(C)/C=C/C=O)O[C@H](C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)OCOCc2ccccc2)CCC1=O
InChIInChI=1S/C30H48O7Si/c1-23(35-22-34-21-24-14-11-10-12-15-24)26(37-38(8,9)28(2,3)4)20-25-16-17-27(32)30(33-7,36-25)29(5,6)18-13-19-31/h10-15,18-19,23,25-26H,16-17,20-22H2,1-9H3/b18-13+/t23-,25+,26-,30-/m1/s1
InChIKeyMJQKOCSZZPCMTR-CHNROWKQSA-N
XLogP6.22
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.79
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[(2S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-3-oxooxan-2-yl]-4-methylpent-2-enal?
The IUPAC name of (E)-4-[(2S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-3-oxooxan-2-yl]-4-methylpent-2-enal (CID 87214192) is (E)-4-[(2S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-3-oxooxan-2-yl]-4-methylpent-2-enal.
What is the SMILES notation for (E)-4-[(2S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-3-oxooxan-2-yl]-4-methylpent-2-enal?
The canonical SMILES for (E)-4-[(2S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-3-oxooxan-2-yl]-4-methylpent-2-enal is CO[C@@]1(C(C)(C)/C=C/C=O)O[C@H](C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)OCOCc2ccccc2)CCC1=O.
What is the InChIKey of (E)-4-[(2S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-3-oxooxan-2-yl]-4-methylpent-2-enal?
The InChIKey is MJQKOCSZZPCMTR-CHNROWKQSA-N. The full InChI is InChI=1S/C30H48O7Si/c1-23(35-22-34-21-24-14-11-10-12-15-24)26(37-38(8,9)28(2,3)4)20-25-16-17-27(32)30(33-7,36-25)29(5,6)18-13-19-31/h10-15,18-19,23,25-26H,16-17,20-22H2,1-9H3/b18-13+/t23-,25+,26-,30-/m1/s1.
What are the key properties of (E)-4-[(2S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-3-oxooxan-2-yl]-4-methylpent-2-enal?
(E)-4-[(2S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-3-oxooxan-2-yl]-4-methylpent-2-enal has a molecular weight of 548.79 g/mol, XLogP of 6.22, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(2S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-3-oxooxan-2-yl]-4-methylpent-2-enal is sourced from PubChem (CID 87214192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).