(2R,6S,6aR,7aS,11E,11aR,11bR)-6,6a,10-trihydroxy-11-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-6,7a,9,11b-tetramethyl-2-[(E)-prop-1-enyl]-2,3,5,11a-tetrahydro-[1]benzofuro[2,3-h]chromene-4,8-dione

C28H34O8 — CID 155560486

IUPAC(2R,6S,6aR,7aS,11E,11aR,11bR)-6,6a,10-trihydroxy-11-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-6,7a,9,11b-tetramethyl-2-[(E)-prop-1-enyl]-2,3,5,11a-tetrahydro-[1]benzofuro[2,3-h]chromene-4,8-dione
SMILESC/C=C/C=C/C(O)=C1\C(O)=C(C)C(=O)[C@@]2(C)O[C@@]3(O)[C@@](C)(O)CC4=C(O[C@@H](/C=C/C)CC4=O)[C@@]3(C)[C@@H]12
InChIInChI=1S/C28H34O8/c1-7-9-10-12-18(29)20-21(31)15(3)23(32)27(6)22(20)26(5)24-17(14-25(4,33)28(26,34)36-27)19(30)13-16(35-24)11-8-2/h7-12,16,22,29,31,33-34H,13-14H2,1-6H3/b9-7+,11-8+,12-10+,20-18-/t16-,22+,25-,26+,27-,28-/m0/s1
InChIKeyLRXNDKRIWNILNY-NYKAJFIUSA-N
MW498.57 g/mol
LogP3.79
Rot. Bonds3

About (2R,6S,6aR,7aS,11E,11aR,11bR)-6,6a,10-trihydroxy-11-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-6,7a,9,11b-tetramethyl-2-[(E)-prop-1-enyl]-2,3,5,11a-tetrahydro-[1]benzofuro[2,3-h]chromene-4,8-dione

(2R,6S,6aR,7aS,11E,11aR,11bR)-6,6a,10-trihydroxy-11-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-6,7a,9,11b-tetramethyl-2-[(E)-prop-1-enyl]-2,3,5,11a-tetrahydro-[1]benzofuro[2,3-h]chromene-4,8-dione (PubChem CID 155560486) has the molecular formula C28H34O8 and a molecular weight of 498.57 g/mol. Its IUPAC name is (2R,6S,6aR,7aS,11E,11aR,11bR)-6,6a,10-trihydroxy-11-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-6,7a,9,11b-tetramethyl-2-[(E)-prop-1-enyl]-2,3,5,11a-tetrahydro-[1]benzofuro[2,3-h]chromene-4,8-dione.

Molecular Properties

Compound Name(2R,6S,6aR,7aS,11E,11aR,11bR)-6,6a,10-trihydroxy-11-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-6,7a,9,11b-tetramethyl-2-[(E)-prop-1-enyl]-2,3,5,11a-tetrahydro-[1]benzofuro[2,3-h]chromene-4,8-dione
PubChem CID155560486
Molecular FormulaC28H34O8
Molecular Weight498.57 g/mol
Exact Mass498.23
IUPAC Name(2R,6S,6aR,7aS,11E,11aR,11bR)-6,6a,10-trihydroxy-11-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-6,7a,9,11b-tetramethyl-2-[(E)-prop-1-enyl]-2,3,5,11a-tetrahydro-[1]benzofuro[2,3-h]chromene-4,8-dione
SMILESC/C=C/C=C/C(O)=C1\C(O)=C(C)C(=O)[C@@]2(C)O[C@@]3(O)[C@@](C)(O)CC4=C(O[C@@H](/C=C/C)CC4=O)[C@@]3(C)[C@@H]12
InChIInChI=1S/C28H34O8/c1-7-9-10-12-18(29)20-21(31)15(3)23(32)27(6)22(20)26(5)24-17(14-25(4,33)28(26,34)36-27)19(30)13-16(35-24)11-8-2/h7-12,16,22,29,31,33-34H,13-14H2,1-6H3/b9-7+,11-8+,12-10+,20-18-/t16-,22+,25-,26+,27-,28-/m0/s1
InChIKeyLRXNDKRIWNILNY-NYKAJFIUSA-N
XLogP3.79
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 53.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2R,6S,6aR,7aS,11E,11aR,11bR)-6,6a,10-trihydroxy-11-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-6,7a,9,11b-tetramethyl-2-[(E)-prop-1-enyl]-2,3,5,11a-tetrahydro-[1]benzofuro[2,3-h]chromene-4,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,6S,6aR,7aS,11E,11aR,11bR)-6,6a,10-trihydroxy-11-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-6,7a,9,11b-tetramethyl-2-[(E)-prop-1-enyl]-2,3,5,11a-tetrahydro-[1]benzofuro[2,3-h]chromene-4,8-dione?
The IUPAC name of (2R,6S,6aR,7aS,11E,11aR,11bR)-6,6a,10-trihydroxy-11-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-6,7a,9,11b-tetramethyl-2-[(E)-prop-1-enyl]-2,3,5,11a-tetrahydro-[1]benzofuro[2,3-h]chromene-4,8-dione (CID 155560486) is (2R,6S,6aR,7aS,11E,11aR,11bR)-6,6a,10-trihydroxy-11-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-6,7a,9,11b-tetramethyl-2-[(E)-prop-1-enyl]-2,3,5,11a-tetrahydro-[1]benzofuro[2,3-h]chromene-4,8-dione.
What is the SMILES notation for (2R,6S,6aR,7aS,11E,11aR,11bR)-6,6a,10-trihydroxy-11-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-6,7a,9,11b-tetramethyl-2-[(E)-prop-1-enyl]-2,3,5,11a-tetrahydro-[1]benzofuro[2,3-h]chromene-4,8-dione?
The canonical SMILES for (2R,6S,6aR,7aS,11E,11aR,11bR)-6,6a,10-trihydroxy-11-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-6,7a,9,11b-tetramethyl-2-[(E)-prop-1-enyl]-2,3,5,11a-tetrahydro-[1]benzofuro[2,3-h]chromene-4,8-dione is C/C=C/C=C/C(O)=C1\C(O)=C(C)C(=O)[C@@]2(C)O[C@@]3(O)[C@@](C)(O)CC4=C(O[C@@H](/C=C/C)CC4=O)[C@@]3(C)[C@@H]12.
What is the InChIKey of (2R,6S,6aR,7aS,11E,11aR,11bR)-6,6a,10-trihydroxy-11-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-6,7a,9,11b-tetramethyl-2-[(E)-prop-1-enyl]-2,3,5,11a-tetrahydro-[1]benzofuro[2,3-h]chromene-4,8-dione?
The InChIKey is LRXNDKRIWNILNY-NYKAJFIUSA-N. The full InChI is InChI=1S/C28H34O8/c1-7-9-10-12-18(29)20-21(31)15(3)23(32)27(6)22(20)26(5)24-17(14-25(4,33)28(26,34)36-27)19(30)13-16(35-24)11-8-2/h7-12,16,22,29,31,33-34H,13-14H2,1-6H3/b9-7+,11-8+,12-10+,20-18-/t16-,22+,25-,26+,27-,28-/m0/s1.
What are the key properties of (2R,6S,6aR,7aS,11E,11aR,11bR)-6,6a,10-trihydroxy-11-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-6,7a,9,11b-tetramethyl-2-[(E)-prop-1-enyl]-2,3,5,11a-tetrahydro-[1]benzofuro[2,3-h]chromene-4,8-dione?
(2R,6S,6aR,7aS,11E,11aR,11bR)-6,6a,10-trihydroxy-11-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-6,7a,9,11b-tetramethyl-2-[(E)-prop-1-enyl]-2,3,5,11a-tetrahydro-[1]benzofuro[2,3-h]chromene-4,8-dione has a molecular weight of 498.57 g/mol, XLogP of 3.79, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S,6aR,7aS,11E,11aR,11bR)-6,6a,10-trihydroxy-11-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-6,7a,9,11b-tetramethyl-2-[(E)-prop-1-enyl]-2,3,5,11a-tetrahydro-[1]benzofuro[2,3-h]chromene-4,8-dione is sourced from PubChem (CID 155560486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).