6-[(2S,3R,4S,5E,7Z,10E)-3,13-dihydroxy-4,8-dimethyltrideca-5,7,10-trien-2-yl]-4-hydroxy-3-methylpyran-2-one

C21H30O5 — CID 156582795

IUPAC6-[(2S,3R,4S,5E,7Z,10E)-3,13-dihydroxy-4,8-dimethyltrideca-5,7,10-trien-2-yl]-4-hydroxy-3-methylpyran-2-one
SMILESC/C(=C/C=C/[C@H](C)[C@@H](O)[C@H](C)c1cc(O)c(C)c(=O)o1)C/C=C/CCO
InChIInChI=1S/C21H30O5/c1-14(9-6-5-7-12-22)10-8-11-15(2)20(24)17(4)19-13-18(23)16(3)21(25)26-19/h5-6,8,10-11,13,15,17,20,22-24H,7,9,12H2,1-4H3/b6-5+,11-8+,14-10-/t15-,17+,20+/m0/s1
InChIKeyFBIFOVVZQHFUOC-AJPAUIIHSA-N
MW362.47 g/mol
LogP3.59
Rot. Bonds9

About 6-[(2S,3R,4S,5E,7Z,10E)-3,13-dihydroxy-4,8-dimethyltrideca-5,7,10-trien-2-yl]-4-hydroxy-3-methylpyran-2-one

6-[(2S,3R,4S,5E,7Z,10E)-3,13-dihydroxy-4,8-dimethyltrideca-5,7,10-trien-2-yl]-4-hydroxy-3-methylpyran-2-one (PubChem CID 156582795) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is 6-[(2S,3R,4S,5E,7Z,10E)-3,13-dihydroxy-4,8-dimethyltrideca-5,7,10-trien-2-yl]-4-hydroxy-3-methylpyran-2-one.

Molecular Properties

Compound Name6-[(2S,3R,4S,5E,7Z,10E)-3,13-dihydroxy-4,8-dimethyltrideca-5,7,10-trien-2-yl]-4-hydroxy-3-methylpyran-2-one
PubChem CID156582795
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Name6-[(2S,3R,4S,5E,7Z,10E)-3,13-dihydroxy-4,8-dimethyltrideca-5,7,10-trien-2-yl]-4-hydroxy-3-methylpyran-2-one
SMILESC/C(=C/C=C/[C@H](C)[C@@H](O)[C@H](C)c1cc(O)c(C)c(=O)o1)C/C=C/CCO
InChIInChI=1S/C21H30O5/c1-14(9-6-5-7-12-22)10-8-11-15(2)20(24)17(4)19-13-18(23)16(3)21(25)26-19/h5-6,8,10-11,13,15,17,20,22-24H,7,9,12H2,1-4H3/b6-5+,11-8+,14-10-/t15-,17+,20+/m0/s1
InChIKeyFBIFOVVZQHFUOC-AJPAUIIHSA-N
XLogP3.59
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(2S,3R,4S,5E,7Z,10E)-3,13-dihydroxy-4,8-dimethyltrideca-5,7,10-trien-2-yl]-4-hydroxy-3-methylpyran-2-one?
The IUPAC name of 6-[(2S,3R,4S,5E,7Z,10E)-3,13-dihydroxy-4,8-dimethyltrideca-5,7,10-trien-2-yl]-4-hydroxy-3-methylpyran-2-one (CID 156582795) is 6-[(2S,3R,4S,5E,7Z,10E)-3,13-dihydroxy-4,8-dimethyltrideca-5,7,10-trien-2-yl]-4-hydroxy-3-methylpyran-2-one.
What is the SMILES notation for 6-[(2S,3R,4S,5E,7Z,10E)-3,13-dihydroxy-4,8-dimethyltrideca-5,7,10-trien-2-yl]-4-hydroxy-3-methylpyran-2-one?
The canonical SMILES for 6-[(2S,3R,4S,5E,7Z,10E)-3,13-dihydroxy-4,8-dimethyltrideca-5,7,10-trien-2-yl]-4-hydroxy-3-methylpyran-2-one is C/C(=C/C=C/[C@H](C)[C@@H](O)[C@H](C)c1cc(O)c(C)c(=O)o1)C/C=C/CCO.
What is the InChIKey of 6-[(2S,3R,4S,5E,7Z,10E)-3,13-dihydroxy-4,8-dimethyltrideca-5,7,10-trien-2-yl]-4-hydroxy-3-methylpyran-2-one?
The InChIKey is FBIFOVVZQHFUOC-AJPAUIIHSA-N. The full InChI is InChI=1S/C21H30O5/c1-14(9-6-5-7-12-22)10-8-11-15(2)20(24)17(4)19-13-18(23)16(3)21(25)26-19/h5-6,8,10-11,13,15,17,20,22-24H,7,9,12H2,1-4H3/b6-5+,11-8+,14-10-/t15-,17+,20+/m0/s1.
What are the key properties of 6-[(2S,3R,4S,5E,7Z,10E)-3,13-dihydroxy-4,8-dimethyltrideca-5,7,10-trien-2-yl]-4-hydroxy-3-methylpyran-2-one?
6-[(2S,3R,4S,5E,7Z,10E)-3,13-dihydroxy-4,8-dimethyltrideca-5,7,10-trien-2-yl]-4-hydroxy-3-methylpyran-2-one has a molecular weight of 362.47 g/mol, XLogP of 3.59, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S,3R,4S,5E,7Z,10E)-3,13-dihydroxy-4,8-dimethyltrideca-5,7,10-trien-2-yl]-4-hydroxy-3-methylpyran-2-one is sourced from PubChem (CID 156582795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).