(2S,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 155557427

IUPAC(2S,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+/m1/s1
InChIKeyLRXNDKRIWNILNY-JFOYDOJBSA-N
MW498.57 g/mol
LogP3.79
Rot. Bonds3

About (2S,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

(2S,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 155557427) has the molecular formula C28H34O8 and a molecular weight of 498.57 g/mol. Its IUPAC name is (2S,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(2S,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 CID155557427
Molecular FormulaC28H34O8
Molecular Weight498.57 g/mol
Exact Mass498.23
IUPAC Name(2S,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+/m1/s1
InChIKeyLRXNDKRIWNILNY-JFOYDOJBSA-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 (2S,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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Milbemycin Alpha11
CID 53324771
Bisvertinolone
CID 44584013
(4S,4aR,5aS,9bS)-2,9-bis[(2E,4E)-hexa-2,4-dienoyl]-4,4a,6,8-tetrahydroxy-4,5a,7,9b-tetramethyl-9aH-dibenzofuran-3-one
CID 134816576
Emerone B
CID 146682291
(1Z,4aS,5aR,6S,9aR,9bR)-8-[(E)-hex-4-enoyl]-2,5a,6,9-tetrahydroxy-1-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-3,4a,6,9a-tetramethyl-7,9b-dihydrodibenzofuran-4-one
CID 155542085
(2Z,4S,4aR,5aS,9Z,9aR,9bR)-9-[(2E,4E)-1,6-dihydroxyhexa-2,4-dienylidene]-4,4a,8-trihydroxy-2-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-4,5a,7,9b-tetramethyl-3,9a-dihydrodibenzofuran-1,6-dione
CID 155545545
CID 10259037
CID 10259037
[(1S,2R,3S,4R,7S,8Z,12R,13S,17S)-2-acetyloxy-3,17-dihydroxy-4,9,13,17-tetramethyl-5,16-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-12-yl] butanoate
CID 23425781
Milbemycin B, 5-demethoxy-28-deoxy-6,28-epoxy-25-methyl-5-oxo-, (6S,25R)-
CID 6440785
Dihydrobisvertinolone
CID 11352806
Phomanolide D
CID 145721009
(2Z,4S,4aR,5aS,9Z,9aR,9bR)-2,9-bis[(2E,4E)-1,6-dihydroxyhexa-2,4-dienylidene]-4,4a,8-trihydroxy-4,5a,7,9b-tetramethyl-3,9a-dihydrodibenzofuran-1,6-dione
CID 155543645

Frequently Asked Questions

What is the IUPAC name of (2S,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 (2S,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 155557427) is (2S,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 (2S,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 (2S,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 (2S,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-JFOYDOJBSA-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+/m1/s1.
What are the key properties of (2S,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?
(2S,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 (2S,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 155557427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).