(4S,5R)-5-dodecyl-4-[1-hydroxy-1-[(3Z,5E)-5-methoxyocta-3,5-dienoxy]ethyl]-4-methyl-3-methylideneoxolan-2-one

C29H50O5 — CID 143515231

IUPAC(4S,5R)-5-dodecyl-4-[1-hydroxy-1-[(3Z,5E)-5-methoxyocta-3,5-dienoxy]ethyl]-4-methyl-3-methylideneoxolan-2-one
SMILESC=C1C(=O)O[C@H](CCCCCCCCCCCC)[C@@]1(C)C(C)(O)OCC/C=C\C(=C/CC)OC
InChIInChI=1S/C29H50O5/c1-7-9-10-11-12-13-14-15-16-17-22-26-28(4,24(3)27(30)34-26)29(5,31)33-23-19-18-21-25(32-6)20-8-2/h18,20-21,26,31H,3,7-17,19,22-23H2,1-2,4-6H3/b21-18-,25-20+/t26-,28+,29?/m1/s1
InChIKeyCYRGNBHYGASGRF-ADCVTCBCSA-N
MW478.71 g/mol
LogP7.40
Rot. Bonds19

About (4S,5R)-5-dodecyl-4-[1-hydroxy-1-[(3Z,5E)-5-methoxyocta-3,5-dienoxy]ethyl]-4-methyl-3-methylideneoxolan-2-one

(4S,5R)-5-dodecyl-4-[1-hydroxy-1-[(3Z,5E)-5-methoxyocta-3,5-dienoxy]ethyl]-4-methyl-3-methylideneoxolan-2-one (PubChem CID 143515231) has the molecular formula C29H50O5 and a molecular weight of 478.71 g/mol. Its IUPAC name is (4S,5R)-5-dodecyl-4-[1-hydroxy-1-[(3Z,5E)-5-methoxyocta-3,5-dienoxy]ethyl]-4-methyl-3-methylideneoxolan-2-one.

Molecular Properties

Compound Name(4S,5R)-5-dodecyl-4-[1-hydroxy-1-[(3Z,5E)-5-methoxyocta-3,5-dienoxy]ethyl]-4-methyl-3-methylideneoxolan-2-one
PubChem CID143515231
Molecular FormulaC29H50O5
Molecular Weight478.71 g/mol
Exact Mass478.37
IUPAC Name(4S,5R)-5-dodecyl-4-[1-hydroxy-1-[(3Z,5E)-5-methoxyocta-3,5-dienoxy]ethyl]-4-methyl-3-methylideneoxolan-2-one
SMILESC=C1C(=O)O[C@H](CCCCCCCCCCCC)[C@@]1(C)C(C)(O)OCC/C=C\C(=C/CC)OC
InChIInChI=1S/C29H50O5/c1-7-9-10-11-12-13-14-15-16-17-22-26-28(4,24(3)27(30)34-26)29(5,31)33-23-19-18-21-25(32-6)20-8-2/h18,20-21,26,31H,3,7-17,19,22-23H2,1-2,4-6H3/b21-18-,25-20+/t26-,28+,29?/m1/s1
InChIKeyCYRGNBHYGASGRF-ADCVTCBCSA-N
XLogP7.40
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.71
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-dodecyl-4-[1-hydroxy-1-[(3Z,5E)-5-methoxyocta-3,5-dienoxy]ethyl]-4-methyl-3-methylideneoxolan-2-one?
The IUPAC name of (4S,5R)-5-dodecyl-4-[1-hydroxy-1-[(3Z,5E)-5-methoxyocta-3,5-dienoxy]ethyl]-4-methyl-3-methylideneoxolan-2-one (CID 143515231) is (4S,5R)-5-dodecyl-4-[1-hydroxy-1-[(3Z,5E)-5-methoxyocta-3,5-dienoxy]ethyl]-4-methyl-3-methylideneoxolan-2-one.
What is the SMILES notation for (4S,5R)-5-dodecyl-4-[1-hydroxy-1-[(3Z,5E)-5-methoxyocta-3,5-dienoxy]ethyl]-4-methyl-3-methylideneoxolan-2-one?
The canonical SMILES for (4S,5R)-5-dodecyl-4-[1-hydroxy-1-[(3Z,5E)-5-methoxyocta-3,5-dienoxy]ethyl]-4-methyl-3-methylideneoxolan-2-one is C=C1C(=O)O[C@H](CCCCCCCCCCCC)[C@@]1(C)C(C)(O)OCC/C=C\C(=C/CC)OC.
What is the InChIKey of (4S,5R)-5-dodecyl-4-[1-hydroxy-1-[(3Z,5E)-5-methoxyocta-3,5-dienoxy]ethyl]-4-methyl-3-methylideneoxolan-2-one?
The InChIKey is CYRGNBHYGASGRF-ADCVTCBCSA-N. The full InChI is InChI=1S/C29H50O5/c1-7-9-10-11-12-13-14-15-16-17-22-26-28(4,24(3)27(30)34-26)29(5,31)33-23-19-18-21-25(32-6)20-8-2/h18,20-21,26,31H,3,7-17,19,22-23H2,1-2,4-6H3/b21-18-,25-20+/t26-,28+,29?/m1/s1.
What are the key properties of (4S,5R)-5-dodecyl-4-[1-hydroxy-1-[(3Z,5E)-5-methoxyocta-3,5-dienoxy]ethyl]-4-methyl-3-methylideneoxolan-2-one?
(4S,5R)-5-dodecyl-4-[1-hydroxy-1-[(3Z,5E)-5-methoxyocta-3,5-dienoxy]ethyl]-4-methyl-3-methylideneoxolan-2-one has a molecular weight of 478.71 g/mol, XLogP of 7.40, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-dodecyl-4-[1-hydroxy-1-[(3Z,5E)-5-methoxyocta-3,5-dienoxy]ethyl]-4-methyl-3-methylideneoxolan-2-one is sourced from PubChem (CID 143515231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).