(3E,4R,5S)-4-(methoxymethoxy)-5-methyl-3-tetradecylideneoxolan-2-one

C21H38O4 — CID 10618135

IUPAC(3E,4R,5S)-4-(methoxymethoxy)-5-methyl-3-tetradecylideneoxolan-2-one
SMILESCCCCCCCCCCCCC/C=C1/C(=O)O[C@@H](C)[C@@H]1OCOC
InChIInChI=1S/C21H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-20(24-17-23-3)18(2)25-21(19)22/h16,18,20H,4-15,17H2,1-3H3/b19-16+/t18-,20-/m0/s1
InChIKeySVTPETIPVMNTOS-HLSKLSJPSA-N
MW354.53 g/mol
LogP5.55
Rot. Bonds15

About (3E,4R,5S)-4-(methoxymethoxy)-5-methyl-3-tetradecylideneoxolan-2-one

(3E,4R,5S)-4-(methoxymethoxy)-5-methyl-3-tetradecylideneoxolan-2-one (PubChem CID 10618135) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is (3E,4R,5S)-4-(methoxymethoxy)-5-methyl-3-tetradecylideneoxolan-2-one.

Molecular Properties

Compound Name(3E,4R,5S)-4-(methoxymethoxy)-5-methyl-3-tetradecylideneoxolan-2-one
PubChem CID10618135
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Name(3E,4R,5S)-4-(methoxymethoxy)-5-methyl-3-tetradecylideneoxolan-2-one
SMILESCCCCCCCCCCCCC/C=C1/C(=O)O[C@@H](C)[C@@H]1OCOC
InChIInChI=1S/C21H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-20(24-17-23-3)18(2)25-21(19)22/h16,18,20H,4-15,17H2,1-3H3/b19-16+/t18-,20-/m0/s1
InChIKeySVTPETIPVMNTOS-HLSKLSJPSA-N
XLogP5.55
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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'}

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Related Compounds

Marliolide
CID 12311312
Subamolide A
CID 16104909
(3E,4S,5S)-4-hydroxy-5-methyl-3-tetradecylideneoxolan-2-one
CID 11301366
(3Z,4S,5S)-4-hydroxy-5-methyl-3-tetradecylideneoxolan-2-one
CID 11681139
(3E,4R,5S)-4-hydroxy-5-methyl-3-tetradecylideneoxolan-2-one
CID 12311310
(3E,4S,5S)-3-hexadecylidene-4-hydroxy-5-methyloxolan-2-one
CID 11089057
Subamolide B
CID 16104907
(3E,4S,5S)-4-hydroxy-5-methyl-3-tridecylideneoxolan-2-one
CID 142746546
Litseakolide E
CID 5316343
Litseakolide L
CID 46834844
Litseakolide D
CID 10446606
(2R,3aR,6Z,6aS)-3a-methyl-6-tetradecylidene-2-tridecyl-6aH-furo[2,3-d][1,3]dioxol-5-one
CID 6482484

Frequently Asked Questions

What is the IUPAC name of (3E,4R,5S)-4-(methoxymethoxy)-5-methyl-3-tetradecylideneoxolan-2-one?
The IUPAC name of (3E,4R,5S)-4-(methoxymethoxy)-5-methyl-3-tetradecylideneoxolan-2-one (CID 10618135) is (3E,4R,5S)-4-(methoxymethoxy)-5-methyl-3-tetradecylideneoxolan-2-one.
What is the SMILES notation for (3E,4R,5S)-4-(methoxymethoxy)-5-methyl-3-tetradecylideneoxolan-2-one?
The canonical SMILES for (3E,4R,5S)-4-(methoxymethoxy)-5-methyl-3-tetradecylideneoxolan-2-one is CCCCCCCCCCCCC/C=C1/C(=O)O[C@@H](C)[C@@H]1OCOC.
What is the InChIKey of (3E,4R,5S)-4-(methoxymethoxy)-5-methyl-3-tetradecylideneoxolan-2-one?
The InChIKey is SVTPETIPVMNTOS-HLSKLSJPSA-N. The full InChI is InChI=1S/C21H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-20(24-17-23-3)18(2)25-21(19)22/h16,18,20H,4-15,17H2,1-3H3/b19-16+/t18-,20-/m0/s1.
What are the key properties of (3E,4R,5S)-4-(methoxymethoxy)-5-methyl-3-tetradecylideneoxolan-2-one?
(3E,4R,5S)-4-(methoxymethoxy)-5-methyl-3-tetradecylideneoxolan-2-one has a molecular weight of 354.53 g/mol, XLogP of 5.55, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4R,5S)-4-(methoxymethoxy)-5-methyl-3-tetradecylideneoxolan-2-one is sourced from PubChem (CID 10618135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).