(2R)-4-hydroxy-2-[(2S,3S,4R,5E,7S,8S,9E)-2,4,8-trihydroxy-3,7,9-trimethylundeca-5,9-dienyl]-2,3-dihydropyran-6-one

C19H30O6 — CID 54720478

IUPAC(2R)-4-hydroxy-2-[(2S,3S,4R,5E,7S,8S,9E)-2,4,8-trihydroxy-3,7,9-trimethylundeca-5,9-dienyl]-2,3-dihydropyran-6-one
SMILESC/C=C(\C)[C@@H](O)[C@@H](C)/C=C/[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H]1CC(O)=CC(=O)O1
InChIInChI=1S/C19H30O6/c1-5-11(2)19(24)12(3)6-7-16(21)13(4)17(22)10-15-8-14(20)9-18(23)25-15/h5-7,9,12-13,15-17,19-22,24H,8,10H2,1-4H3/b7-6+,11-5+/t12-,13+,15-,16+,17-,19+/m0/s1
InChIKeyDPLVZZAZGYXULT-FQOZNQACSA-N
MW354.44 g/mol
LogP2.01
Rot. Bonds8

About (2R)-4-hydroxy-2-[(2S,3S,4R,5E,7S,8S,9E)-2,4,8-trihydroxy-3,7,9-trimethylundeca-5,9-dienyl]-2,3-dihydropyran-6-one

(2R)-4-hydroxy-2-[(2S,3S,4R,5E,7S,8S,9E)-2,4,8-trihydroxy-3,7,9-trimethylundeca-5,9-dienyl]-2,3-dihydropyran-6-one (PubChem CID 54720478) has the molecular formula C19H30O6 and a molecular weight of 354.44 g/mol. Its IUPAC name is (2R)-4-hydroxy-2-[(2S,3S,4R,5E,7S,8S,9E)-2,4,8-trihydroxy-3,7,9-trimethylundeca-5,9-dienyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2R)-4-hydroxy-2-[(2S,3S,4R,5E,7S,8S,9E)-2,4,8-trihydroxy-3,7,9-trimethylundeca-5,9-dienyl]-2,3-dihydropyran-6-one
PubChem CID54720478
Molecular FormulaC19H30O6
Molecular Weight354.44 g/mol
Exact Mass354.20
IUPAC Name(2R)-4-hydroxy-2-[(2S,3S,4R,5E,7S,8S,9E)-2,4,8-trihydroxy-3,7,9-trimethylundeca-5,9-dienyl]-2,3-dihydropyran-6-one
SMILESC/C=C(\C)[C@@H](O)[C@@H](C)/C=C/[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H]1CC(O)=CC(=O)O1
InChIInChI=1S/C19H30O6/c1-5-11(2)19(24)12(3)6-7-16(21)13(4)17(22)10-15-8-14(20)9-18(23)25-15/h5-7,9,12-13,15-17,19-22,24H,8,10H2,1-4H3/b7-6+,11-5+/t12-,13+,15-,16+,17-,19+/m0/s1
InChIKeyDPLVZZAZGYXULT-FQOZNQACSA-N
XLogP2.01
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-4-hydroxy-2-[(2S,3S,4R,5E,7S,8S,9E)-2,4,8-trihydroxy-3,7,9-trimethylundeca-5,9-dienyl]-2,3-dihydropyran-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-hydroxy-2-[(2S,3S,4R,5E,7S,8S,9E)-2,4,8-trihydroxy-3,7,9-trimethylundeca-5,9-dienyl]-2,3-dihydropyran-6-one?
The IUPAC name of (2R)-4-hydroxy-2-[(2S,3S,4R,5E,7S,8S,9E)-2,4,8-trihydroxy-3,7,9-trimethylundeca-5,9-dienyl]-2,3-dihydropyran-6-one (CID 54720478) is (2R)-4-hydroxy-2-[(2S,3S,4R,5E,7S,8S,9E)-2,4,8-trihydroxy-3,7,9-trimethylundeca-5,9-dienyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for (2R)-4-hydroxy-2-[(2S,3S,4R,5E,7S,8S,9E)-2,4,8-trihydroxy-3,7,9-trimethylundeca-5,9-dienyl]-2,3-dihydropyran-6-one?
The canonical SMILES for (2R)-4-hydroxy-2-[(2S,3S,4R,5E,7S,8S,9E)-2,4,8-trihydroxy-3,7,9-trimethylundeca-5,9-dienyl]-2,3-dihydropyran-6-one is C/C=C(\C)[C@@H](O)[C@@H](C)/C=C/[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H]1CC(O)=CC(=O)O1.
What is the InChIKey of (2R)-4-hydroxy-2-[(2S,3S,4R,5E,7S,8S,9E)-2,4,8-trihydroxy-3,7,9-trimethylundeca-5,9-dienyl]-2,3-dihydropyran-6-one?
The InChIKey is DPLVZZAZGYXULT-FQOZNQACSA-N. The full InChI is InChI=1S/C19H30O6/c1-5-11(2)19(24)12(3)6-7-16(21)13(4)17(22)10-15-8-14(20)9-18(23)25-15/h5-7,9,12-13,15-17,19-22,24H,8,10H2,1-4H3/b7-6+,11-5+/t12-,13+,15-,16+,17-,19+/m0/s1.
What are the key properties of (2R)-4-hydroxy-2-[(2S,3S,4R,5E,7S,8S,9E)-2,4,8-trihydroxy-3,7,9-trimethylundeca-5,9-dienyl]-2,3-dihydropyran-6-one?
(2R)-4-hydroxy-2-[(2S,3S,4R,5E,7S,8S,9E)-2,4,8-trihydroxy-3,7,9-trimethylundeca-5,9-dienyl]-2,3-dihydropyran-6-one has a molecular weight of 354.44 g/mol, XLogP of 2.01, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-hydroxy-2-[(2S,3S,4R,5E,7S,8S,9E)-2,4,8-trihydroxy-3,7,9-trimethylundeca-5,9-dienyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 54720478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).