(2S,4aR,8aR)-2-[(4R)-4-hydroxydodecyl]-4-(hydroxymethyl)-7-methyl-2,4a,5,8a-tetrahydrochromen-6-one

C23H38O4 — CID 169186220

IUPAC(2S,4aR,8aR)-2-[(4R)-4-hydroxydodecyl]-4-(hydroxymethyl)-7-methyl-2,4a,5,8a-tetrahydrochromen-6-one
SMILESCCCCCCCC[C@@H](O)CCC[C@H]1C=C(CO)[C@H]2CC(=O)C(C)=C[C@H]2O1
InChIInChI=1S/C23H38O4/c1-3-4-5-6-7-8-10-19(25)11-9-12-20-14-18(16-24)21-15-22(26)17(2)13-23(21)27-20/h13-14,19-21,23-25H,3-12,15-16H2,1-2H3/t19-,20+,21-,23-/m1/s1
InChIKeyGITXKWGOPUFUFS-ADYITMSISA-N
MW378.55 g/mol
LogP4.49
Rot. Bonds12

About (2S,4aR,8aR)-2-[(4R)-4-hydroxydodecyl]-4-(hydroxymethyl)-7-methyl-2,4a,5,8a-tetrahydrochromen-6-one

(2S,4aR,8aR)-2-[(4R)-4-hydroxydodecyl]-4-(hydroxymethyl)-7-methyl-2,4a,5,8a-tetrahydrochromen-6-one (PubChem CID 169186220) has the molecular formula C23H38O4 and a molecular weight of 378.55 g/mol. Its IUPAC name is (2S,4aR,8aR)-2-[(4R)-4-hydroxydodecyl]-4-(hydroxymethyl)-7-methyl-2,4a,5,8a-tetrahydrochromen-6-one.

Molecular Properties

Compound Name(2S,4aR,8aR)-2-[(4R)-4-hydroxydodecyl]-4-(hydroxymethyl)-7-methyl-2,4a,5,8a-tetrahydrochromen-6-one
PubChem CID169186220
Molecular FormulaC23H38O4
Molecular Weight378.55 g/mol
Exact Mass378.28
IUPAC Name(2S,4aR,8aR)-2-[(4R)-4-hydroxydodecyl]-4-(hydroxymethyl)-7-methyl-2,4a,5,8a-tetrahydrochromen-6-one
SMILESCCCCCCCC[C@@H](O)CCC[C@H]1C=C(CO)[C@H]2CC(=O)C(C)=C[C@H]2O1
InChIInChI=1S/C23H38O4/c1-3-4-5-6-7-8-10-19(25)11-9-12-20-14-18(16-24)21-15-22(26)17(2)13-23(21)27-20/h13-14,19-21,23-25H,3-12,15-16H2,1-2H3/t19-,20+,21-,23-/m1/s1
InChIKeyGITXKWGOPUFUFS-ADYITMSISA-N
XLogP4.49
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.55
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4aR,8aR)-2-[(4R)-4-hydroxydodecyl]-4-(hydroxymethyl)-7-methyl-2,4a,5,8a-tetrahydrochromen-6-one?
The IUPAC name of (2S,4aR,8aR)-2-[(4R)-4-hydroxydodecyl]-4-(hydroxymethyl)-7-methyl-2,4a,5,8a-tetrahydrochromen-6-one (CID 169186220) is (2S,4aR,8aR)-2-[(4R)-4-hydroxydodecyl]-4-(hydroxymethyl)-7-methyl-2,4a,5,8a-tetrahydrochromen-6-one.
What is the SMILES notation for (2S,4aR,8aR)-2-[(4R)-4-hydroxydodecyl]-4-(hydroxymethyl)-7-methyl-2,4a,5,8a-tetrahydrochromen-6-one?
The canonical SMILES for (2S,4aR,8aR)-2-[(4R)-4-hydroxydodecyl]-4-(hydroxymethyl)-7-methyl-2,4a,5,8a-tetrahydrochromen-6-one is CCCCCCCC[C@@H](O)CCC[C@H]1C=C(CO)[C@H]2CC(=O)C(C)=C[C@H]2O1.
What is the InChIKey of (2S,4aR,8aR)-2-[(4R)-4-hydroxydodecyl]-4-(hydroxymethyl)-7-methyl-2,4a,5,8a-tetrahydrochromen-6-one?
The InChIKey is GITXKWGOPUFUFS-ADYITMSISA-N. The full InChI is InChI=1S/C23H38O4/c1-3-4-5-6-7-8-10-19(25)11-9-12-20-14-18(16-24)21-15-22(26)17(2)13-23(21)27-20/h13-14,19-21,23-25H,3-12,15-16H2,1-2H3/t19-,20+,21-,23-/m1/s1.
What are the key properties of (2S,4aR,8aR)-2-[(4R)-4-hydroxydodecyl]-4-(hydroxymethyl)-7-methyl-2,4a,5,8a-tetrahydrochromen-6-one?
(2S,4aR,8aR)-2-[(4R)-4-hydroxydodecyl]-4-(hydroxymethyl)-7-methyl-2,4a,5,8a-tetrahydrochromen-6-one has a molecular weight of 378.55 g/mol, XLogP of 4.49, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,8aR)-2-[(4R)-4-hydroxydodecyl]-4-(hydroxymethyl)-7-methyl-2,4a,5,8a-tetrahydrochromen-6-one is sourced from PubChem (CID 169186220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).