(5R,6S,7aS)-6-ethenyl-3,6-dimethyl-5-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yl]-4,5,7,7a-tetrahydro-1-benzofuran-2-one

C21H30O8 — CID 11596696

IUPAC(5R,6S,7aS)-6-ethenyl-3,6-dimethyl-5-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yl]-4,5,7,7a-tetrahydro-1-benzofuran-2-one
SMILESC=C[C@]1(C)C[C@@H]2OC(=O)C(C)=C2C[C@H]1C(=C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C21H30O8/c1-5-21(4)7-14-12(11(3)19(26)28-14)6-13(21)10(2)9-27-20-18(25)17(24)16(23)15(8-22)29-20/h5,13-18,20,22-25H,1-2,6-9H2,3-4H3/t13-,14-,15+,16+,17-,18+,20+,21+/m0/s1
InChIKeyJQVQMIABESRMFA-YYDGTUDOSA-N
MW410.46 g/mol
LogP0.20
Rot. Bonds6

About (5R,6S,7aS)-6-ethenyl-3,6-dimethyl-5-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yl]-4,5,7,7a-tetrahydro-1-benzofuran-2-one

(5R,6S,7aS)-6-ethenyl-3,6-dimethyl-5-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yl]-4,5,7,7a-tetrahydro-1-benzofuran-2-one (PubChem CID 11596696) has the molecular formula C21H30O8 and a molecular weight of 410.46 g/mol. Its IUPAC name is (5R,6S,7aS)-6-ethenyl-3,6-dimethyl-5-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yl]-4,5,7,7a-tetrahydro-1-benzofuran-2-one.

Molecular Properties

Compound Name(5R,6S,7aS)-6-ethenyl-3,6-dimethyl-5-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yl]-4,5,7,7a-tetrahydro-1-benzofuran-2-one
PubChem CID11596696
Molecular FormulaC21H30O8
Molecular Weight410.46 g/mol
Exact Mass410.19
IUPAC Name(5R,6S,7aS)-6-ethenyl-3,6-dimethyl-5-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yl]-4,5,7,7a-tetrahydro-1-benzofuran-2-one
SMILESC=C[C@]1(C)C[C@@H]2OC(=O)C(C)=C2C[C@H]1C(=C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C21H30O8/c1-5-21(4)7-14-12(11(3)19(26)28-14)6-13(21)10(2)9-27-20-18(25)17(24)16(23)15(8-22)29-20/h5,13-18,20,22-25H,1-2,6-9H2,3-4H3/t13-,14-,15+,16+,17-,18+,20+,21+/m0/s1
InChIKeyJQVQMIABESRMFA-YYDGTUDOSA-N
XLogP0.20
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 50.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (5R,6S,7aS)-6-ethenyl-3,6-dimethyl-5-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yl]-4,5,7,7a-tetrahydro-1-benzofuran-2-one with MolForge

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Related Compounds

(5R,6S,7aS)-5-[3-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyprop-1-en-2-yl]-6-ethenyl-3,6-dimethyl-4,5,7,7a-tetrahydro-1-benzofuran-2-one
CID 162886610
(4aS,8S,8aR,9aS)-3,8a-dimethyl-5-methylidene-8-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one
CID 15939630
(4aS,8S,8aR,9aS)-3,8a-dimethyl-5-methylidene-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one
CID 11546034
methyl 2-[(5S,6S,7aR)-6-ethenyl-3,6-dimethyl-2-oxo-4,5,7,7a-tetrahydro-1-benzofuran-5-yl]prop-2-enoate
CID 163066280
1-[(2R)-2-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yl]-2,3-dihydro-1-benzofuran-5-yl]ethanone
CID 163025271
7-hydroxy-4,8,11b-trimethyl-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4a,5,6,7,10a,11-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one
CID 72967926
(6S,6aS,9aS,9bS)-3,6,9-trimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,9a,9b-hexahydroazuleno[4,5-b]furan-2-one
CID 101252065
(3R,3aR,4S,6S,7R,7aR)-6-ethenyl-4-hydroxy-3,6-dimethyl-7-[(E)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yl]-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one
CID 124868662
trans-(4S,5S)-4-hydroxy-3,3,5-trimethyl-4-[(E)-3-oxo-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohexan-1-one
CID 162896376
2-[6-[2-[6-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162878835
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-prop-2-enoxyoxane-3,4,5-triol
CID 23250805
2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetic acid
CID 140878022

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7aS)-6-ethenyl-3,6-dimethyl-5-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yl]-4,5,7,7a-tetrahydro-1-benzofuran-2-one?
The IUPAC name of (5R,6S,7aS)-6-ethenyl-3,6-dimethyl-5-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yl]-4,5,7,7a-tetrahydro-1-benzofuran-2-one (CID 11596696) is (5R,6S,7aS)-6-ethenyl-3,6-dimethyl-5-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yl]-4,5,7,7a-tetrahydro-1-benzofuran-2-one.
What is the SMILES notation for (5R,6S,7aS)-6-ethenyl-3,6-dimethyl-5-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yl]-4,5,7,7a-tetrahydro-1-benzofuran-2-one?
The canonical SMILES for (5R,6S,7aS)-6-ethenyl-3,6-dimethyl-5-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yl]-4,5,7,7a-tetrahydro-1-benzofuran-2-one is C=C[C@]1(C)C[C@@H]2OC(=O)C(C)=C2C[C@H]1C(=C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (5R,6S,7aS)-6-ethenyl-3,6-dimethyl-5-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yl]-4,5,7,7a-tetrahydro-1-benzofuran-2-one?
The InChIKey is JQVQMIABESRMFA-YYDGTUDOSA-N. The full InChI is InChI=1S/C21H30O8/c1-5-21(4)7-14-12(11(3)19(26)28-14)6-13(21)10(2)9-27-20-18(25)17(24)16(23)15(8-22)29-20/h5,13-18,20,22-25H,1-2,6-9H2,3-4H3/t13-,14-,15+,16+,17-,18+,20+,21+/m0/s1.
What are the key properties of (5R,6S,7aS)-6-ethenyl-3,6-dimethyl-5-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yl]-4,5,7,7a-tetrahydro-1-benzofuran-2-one?
(5R,6S,7aS)-6-ethenyl-3,6-dimethyl-5-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yl]-4,5,7,7a-tetrahydro-1-benzofuran-2-one has a molecular weight of 410.46 g/mol, XLogP of 0.20, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S,7aS)-6-ethenyl-3,6-dimethyl-5-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yl]-4,5,7,7a-tetrahydro-1-benzofuran-2-one is sourced from PubChem (CID 11596696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).