(2S)-2-[(3S,5S,7S,9S,10S,12R)-3-(iodomethyl)-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]butan-1-ol

C20H33IO4 — CID 10027426

IUPAC(2S)-2-[(3S,5S,7S,9S,10S,12R)-3-(iodomethyl)-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]butan-1-ol
SMILESCC[C@@H](CO)[C@H]1O[C@@]2(C=CC[C@]3(CC[C@@](C)(CI)O3)O2)[C@H](C)C[C@@H]1C
InChIInChI=1S/C20H33IO4/c1-5-16(12-22)17-14(2)11-15(3)20(23-17)8-6-7-19(25-20)10-9-18(4,13-21)24-19/h6,8,14-17,22H,5,7,9-13H2,1-4H3/t14-,15+,16-,17-,18-,19+,20+/m0/s1
InChIKeyMVYURIQFLZJGEU-QTCMIBMWSA-N
MW464.38 g/mol
LogP4.44
Rot. Bonds4

About (2S)-2-[(3S,5S,7S,9S,10S,12R)-3-(iodomethyl)-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]butan-1-ol

(2S)-2-[(3S,5S,7S,9S,10S,12R)-3-(iodomethyl)-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]butan-1-ol (PubChem CID 10027426) has the molecular formula C20H33IO4 and a molecular weight of 464.38 g/mol. Its IUPAC name is (2S)-2-[(3S,5S,7S,9S,10S,12R)-3-(iodomethyl)-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]butan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(3S,5S,7S,9S,10S,12R)-3-(iodomethyl)-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]butan-1-ol
PubChem CID10027426
Molecular FormulaC20H33IO4
Molecular Weight464.38 g/mol
Exact Mass464.14
IUPAC Name(2S)-2-[(3S,5S,7S,9S,10S,12R)-3-(iodomethyl)-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]butan-1-ol
SMILESCC[C@@H](CO)[C@H]1O[C@@]2(C=CC[C@]3(CC[C@@](C)(CI)O3)O2)[C@H](C)C[C@@H]1C
InChIInChI=1S/C20H33IO4/c1-5-16(12-22)17-14(2)11-15(3)20(23-17)8-6-7-19(25-20)10-9-18(4,13-21)24-19/h6,8,14-17,22H,5,7,9-13H2,1-4H3/t14-,15+,16-,17-,18-,19+,20+/m0/s1
InChIKeyMVYURIQFLZJGEU-QTCMIBMWSA-N
XLogP4.44
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.38
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S,5S,7S,9S,10S,12R)-3-(iodomethyl)-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]butan-1-ol?
The IUPAC name of (2S)-2-[(3S,5S,7S,9S,10S,12R)-3-(iodomethyl)-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]butan-1-ol (CID 10027426) is (2S)-2-[(3S,5S,7S,9S,10S,12R)-3-(iodomethyl)-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]butan-1-ol.
What is the SMILES notation for (2S)-2-[(3S,5S,7S,9S,10S,12R)-3-(iodomethyl)-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]butan-1-ol?
The canonical SMILES for (2S)-2-[(3S,5S,7S,9S,10S,12R)-3-(iodomethyl)-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]butan-1-ol is CC[C@@H](CO)[C@H]1O[C@@]2(C=CC[C@]3(CC[C@@](C)(CI)O3)O2)[C@H](C)C[C@@H]1C.
What is the InChIKey of (2S)-2-[(3S,5S,7S,9S,10S,12R)-3-(iodomethyl)-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]butan-1-ol?
The InChIKey is MVYURIQFLZJGEU-QTCMIBMWSA-N. The full InChI is InChI=1S/C20H33IO4/c1-5-16(12-22)17-14(2)11-15(3)20(23-17)8-6-7-19(25-20)10-9-18(4,13-21)24-19/h6,8,14-17,22H,5,7,9-13H2,1-4H3/t14-,15+,16-,17-,18-,19+,20+/m0/s1.
What are the key properties of (2S)-2-[(3S,5S,7S,9S,10S,12R)-3-(iodomethyl)-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]butan-1-ol?
(2S)-2-[(3S,5S,7S,9S,10S,12R)-3-(iodomethyl)-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]butan-1-ol has a molecular weight of 464.38 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S,5S,7S,9S,10S,12R)-3-(iodomethyl)-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]butan-1-ol is sourced from PubChem (CID 10027426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).