(1R,2R,4S,6S,12S,16S)-10-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2,4-dihydroxy-6-methyl-7,11-dioxatricyclo[7.6.1.012,16]hexadeca-9,13-diene-8,15-dione

C22H26O6 — CID 164614020

IUPAC(1R,2R,4S,6S,12S,16S)-10-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2,4-dihydroxy-6-methyl-7,11-dioxatricyclo[7.6.1.012,16]hexadeca-9,13-diene-8,15-dione
SMILESC/C=C/C=C/C=C/C1=C2C(=O)O[C@@H](C)C[C@@H](O)C[C@@H](O)[C@@H]3C(=O)C=C[C@H](O1)[C@H]23
InChIInChI=1S/C22H26O6/c1-3-4-5-6-7-8-17-21-20-18(28-17)10-9-15(24)19(20)16(25)12-14(23)11-13(2)27-22(21)26/h3-10,13-14,16,18-20,23,25H,11-12H2,1-2H3/b4-3+,6-5+,8-7+/t13-,14+,16+,18-,19-,20-/m0/s1
InChIKeyPSMAZPOSNHLCII-QMJXAKEHSA-N
MW386.44 g/mol
LogP2.15
Rot. Bonds3

About (1R,2R,4S,6S,12S,16S)-10-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2,4-dihydroxy-6-methyl-7,11-dioxatricyclo[7.6.1.012,16]hexadeca-9,13-diene-8,15-dione

(1R,2R,4S,6S,12S,16S)-10-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2,4-dihydroxy-6-methyl-7,11-dioxatricyclo[7.6.1.012,16]hexadeca-9,13-diene-8,15-dione (PubChem CID 164614020) has the molecular formula C22H26O6 and a molecular weight of 386.44 g/mol. Its IUPAC name is (1R,2R,4S,6S,12S,16S)-10-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2,4-dihydroxy-6-methyl-7,11-dioxatricyclo[7.6.1.012,16]hexadeca-9,13-diene-8,15-dione.

Molecular Properties

Compound Name(1R,2R,4S,6S,12S,16S)-10-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2,4-dihydroxy-6-methyl-7,11-dioxatricyclo[7.6.1.012,16]hexadeca-9,13-diene-8,15-dione
PubChem CID164614020
Molecular FormulaC22H26O6
Molecular Weight386.44 g/mol
Exact Mass386.17
IUPAC Name(1R,2R,4S,6S,12S,16S)-10-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2,4-dihydroxy-6-methyl-7,11-dioxatricyclo[7.6.1.012,16]hexadeca-9,13-diene-8,15-dione
SMILESC/C=C/C=C/C=C/C1=C2C(=O)O[C@@H](C)C[C@@H](O)C[C@@H](O)[C@@H]3C(=O)C=C[C@H](O1)[C@H]23
InChIInChI=1S/C22H26O6/c1-3-4-5-6-7-8-17-21-20-18(28-17)10-9-15(24)19(20)16(25)12-14(23)11-13(2)27-22(21)26/h3-10,13-14,16,18-20,23,25H,11-12H2,1-2H3/b4-3+,6-5+,8-7+/t13-,14+,16+,18-,19-,20-/m0/s1
InChIKeyPSMAZPOSNHLCII-QMJXAKEHSA-N
XLogP2.15
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2R,4S,6S,12S,16S)-10-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2,4-dihydroxy-6-methyl-7,11-dioxatricyclo[7.6.1.012,16]hexadeca-9,13-diene-8,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,6S,12S,16S)-10-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2,4-dihydroxy-6-methyl-7,11-dioxatricyclo[7.6.1.012,16]hexadeca-9,13-diene-8,15-dione?
The IUPAC name of (1R,2R,4S,6S,12S,16S)-10-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2,4-dihydroxy-6-methyl-7,11-dioxatricyclo[7.6.1.012,16]hexadeca-9,13-diene-8,15-dione (CID 164614020) is (1R,2R,4S,6S,12S,16S)-10-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2,4-dihydroxy-6-methyl-7,11-dioxatricyclo[7.6.1.012,16]hexadeca-9,13-diene-8,15-dione.
What is the SMILES notation for (1R,2R,4S,6S,12S,16S)-10-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2,4-dihydroxy-6-methyl-7,11-dioxatricyclo[7.6.1.012,16]hexadeca-9,13-diene-8,15-dione?
The canonical SMILES for (1R,2R,4S,6S,12S,16S)-10-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2,4-dihydroxy-6-methyl-7,11-dioxatricyclo[7.6.1.012,16]hexadeca-9,13-diene-8,15-dione is C/C=C/C=C/C=C/C1=C2C(=O)O[C@@H](C)C[C@@H](O)C[C@@H](O)[C@@H]3C(=O)C=C[C@H](O1)[C@H]23.
What is the InChIKey of (1R,2R,4S,6S,12S,16S)-10-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2,4-dihydroxy-6-methyl-7,11-dioxatricyclo[7.6.1.012,16]hexadeca-9,13-diene-8,15-dione?
The InChIKey is PSMAZPOSNHLCII-QMJXAKEHSA-N. The full InChI is InChI=1S/C22H26O6/c1-3-4-5-6-7-8-17-21-20-18(28-17)10-9-15(24)19(20)16(25)12-14(23)11-13(2)27-22(21)26/h3-10,13-14,16,18-20,23,25H,11-12H2,1-2H3/b4-3+,6-5+,8-7+/t13-,14+,16+,18-,19-,20-/m0/s1.
What are the key properties of (1R,2R,4S,6S,12S,16S)-10-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2,4-dihydroxy-6-methyl-7,11-dioxatricyclo[7.6.1.012,16]hexadeca-9,13-diene-8,15-dione?
(1R,2R,4S,6S,12S,16S)-10-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2,4-dihydroxy-6-methyl-7,11-dioxatricyclo[7.6.1.012,16]hexadeca-9,13-diene-8,15-dione has a molecular weight of 386.44 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,6S,12S,16S)-10-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2,4-dihydroxy-6-methyl-7,11-dioxatricyclo[7.6.1.012,16]hexadeca-9,13-diene-8,15-dione is sourced from PubChem (CID 164614020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).