1-[(2S,3S,3aR,6S,7R,7aS)-2,6,7-trihydroxy-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-yl]-3-methylbut-2-en-1-one

C15H24O5 — CID 163777174

IUPAC1-[(2S,3S,3aR,6S,7R,7aS)-2,6,7-trihydroxy-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-yl]-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)[C@@]1(O)O[C@H]2[C@H](CC[C@](C)(O)[C@@H]2O)[C@@H]1C
InChIInChI=1S/C15H24O5/c1-8(2)7-11(16)15(19)9(3)10-5-6-14(4,18)13(17)12(10)20-15/h7,9-10,12-13,17-19H,5-6H2,1-4H3/t9-,10+,12-,13+,14-,15-/m0/s1
InChIKeyMLMGRHDEORVEPL-MSMPLYEQSA-N
MW284.35 g/mol
LogP0.77
Rot. Bonds2

About 1-[(2S,3S,3aR,6S,7R,7aS)-2,6,7-trihydroxy-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-yl]-3-methylbut-2-en-1-one

1-[(2S,3S,3aR,6S,7R,7aS)-2,6,7-trihydroxy-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-yl]-3-methylbut-2-en-1-one (PubChem CID 163777174) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is 1-[(2S,3S,3aR,6S,7R,7aS)-2,6,7-trihydroxy-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-yl]-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-[(2S,3S,3aR,6S,7R,7aS)-2,6,7-trihydroxy-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-yl]-3-methylbut-2-en-1-one
PubChem CID163777174
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Name1-[(2S,3S,3aR,6S,7R,7aS)-2,6,7-trihydroxy-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-yl]-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)[C@@]1(O)O[C@H]2[C@H](CC[C@](C)(O)[C@@H]2O)[C@@H]1C
InChIInChI=1S/C15H24O5/c1-8(2)7-11(16)15(19)9(3)10-5-6-14(4,18)13(17)12(10)20-15/h7,9-10,12-13,17-19H,5-6H2,1-4H3/t9-,10+,12-,13+,14-,15-/m0/s1
InChIKeyMLMGRHDEORVEPL-MSMPLYEQSA-N
XLogP0.77
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(2S,3S,3aR,6S,7R,7aS)-2,6,7-trihydroxy-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-yl]-3-methylbut-2-en-1-one with MolForge

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Related Compounds

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CID 15747683
1-[1-(dimethylamino)-3-methylcyclohexyl]-3-methylbut-2-en-1-one
CID 79189501
(3aS,6R,7S,7aR)-6-methyl-3-methylidene-4,5,7,7a-tetrahydro-3aH-1-benzofuran-6,7-diol
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CID 14110913
[(1R,2S,6S,7S,8R,9R)-8-hydroxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] 3-methylbut-2-enoate
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1,2,3-trimethylcyclopentan-1-ol
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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S,3aR,6S,7R,7aS)-2,6,7-trihydroxy-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-yl]-3-methylbut-2-en-1-one?
The IUPAC name of 1-[(2S,3S,3aR,6S,7R,7aS)-2,6,7-trihydroxy-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-yl]-3-methylbut-2-en-1-one (CID 163777174) is 1-[(2S,3S,3aR,6S,7R,7aS)-2,6,7-trihydroxy-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-yl]-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-[(2S,3S,3aR,6S,7R,7aS)-2,6,7-trihydroxy-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-yl]-3-methylbut-2-en-1-one?
The canonical SMILES for 1-[(2S,3S,3aR,6S,7R,7aS)-2,6,7-trihydroxy-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-yl]-3-methylbut-2-en-1-one is CC(C)=CC(=O)[C@@]1(O)O[C@H]2[C@H](CC[C@](C)(O)[C@@H]2O)[C@@H]1C.
What is the InChIKey of 1-[(2S,3S,3aR,6S,7R,7aS)-2,6,7-trihydroxy-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-yl]-3-methylbut-2-en-1-one?
The InChIKey is MLMGRHDEORVEPL-MSMPLYEQSA-N. The full InChI is InChI=1S/C15H24O5/c1-8(2)7-11(16)15(19)9(3)10-5-6-14(4,18)13(17)12(10)20-15/h7,9-10,12-13,17-19H,5-6H2,1-4H3/t9-,10+,12-,13+,14-,15-/m0/s1.
What are the key properties of 1-[(2S,3S,3aR,6S,7R,7aS)-2,6,7-trihydroxy-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-yl]-3-methylbut-2-en-1-one?
1-[(2S,3S,3aR,6S,7R,7aS)-2,6,7-trihydroxy-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-yl]-3-methylbut-2-en-1-one has a molecular weight of 284.35 g/mol, XLogP of 0.77, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S,3aR,6S,7R,7aS)-2,6,7-trihydroxy-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-yl]-3-methylbut-2-en-1-one is sourced from PubChem (CID 163777174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).