2-[(3,4-dihydroxycyclohexyl)methyl]-6-hydroxy-3a,4,5,6,7,7a-hexahydro-1-benzofuran-3-one

C15H24O5 — CID 140523028

IUPAC2-[(3,4-dihydroxycyclohexyl)methyl]-6-hydroxy-3a,4,5,6,7,7a-hexahydro-1-benzofuran-3-one
SMILESO=C1C(CC2CCC(O)C(O)C2)OC2CC(O)CCC12
InChIInChI=1S/C15H24O5/c16-9-2-3-10-13(7-9)20-14(15(10)19)6-8-1-4-11(17)12(18)5-8/h8-14,16-18H,1-7H2
InChIKeyFTZSXEVLWPQPBB-UHFFFAOYSA-N
MW284.35 g/mol
LogP0.40
Rot. Bonds2

About 2-[(3,4-dihydroxycyclohexyl)methyl]-6-hydroxy-3a,4,5,6,7,7a-hexahydro-1-benzofuran-3-one

2-[(3,4-dihydroxycyclohexyl)methyl]-6-hydroxy-3a,4,5,6,7,7a-hexahydro-1-benzofuran-3-one (PubChem CID 140523028) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is 2-[(3,4-dihydroxycyclohexyl)methyl]-6-hydroxy-3a,4,5,6,7,7a-hexahydro-1-benzofuran-3-one.

Molecular Properties

Compound Name2-[(3,4-dihydroxycyclohexyl)methyl]-6-hydroxy-3a,4,5,6,7,7a-hexahydro-1-benzofuran-3-one
PubChem CID140523028
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Name2-[(3,4-dihydroxycyclohexyl)methyl]-6-hydroxy-3a,4,5,6,7,7a-hexahydro-1-benzofuran-3-one
SMILESO=C1C(CC2CCC(O)C(O)C2)OC2CC(O)CCC12
InChIInChI=1S/C15H24O5/c16-9-2-3-10-13(7-9)20-14(15(10)19)6-8-1-4-11(17)12(18)5-8/h8-14,16-18H,1-7H2
InChIKeyFTZSXEVLWPQPBB-UHFFFAOYSA-N
XLogP0.40
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 ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dihydroxycyclohexyl)methyl]-6-hydroxy-3a,4,5,6,7,7a-hexahydro-1-benzofuran-3-one?
The IUPAC name of 2-[(3,4-dihydroxycyclohexyl)methyl]-6-hydroxy-3a,4,5,6,7,7a-hexahydro-1-benzofuran-3-one (CID 140523028) is 2-[(3,4-dihydroxycyclohexyl)methyl]-6-hydroxy-3a,4,5,6,7,7a-hexahydro-1-benzofuran-3-one.
What is the SMILES notation for 2-[(3,4-dihydroxycyclohexyl)methyl]-6-hydroxy-3a,4,5,6,7,7a-hexahydro-1-benzofuran-3-one?
The canonical SMILES for 2-[(3,4-dihydroxycyclohexyl)methyl]-6-hydroxy-3a,4,5,6,7,7a-hexahydro-1-benzofuran-3-one is O=C1C(CC2CCC(O)C(O)C2)OC2CC(O)CCC12.
What is the InChIKey of 2-[(3,4-dihydroxycyclohexyl)methyl]-6-hydroxy-3a,4,5,6,7,7a-hexahydro-1-benzofuran-3-one?
The InChIKey is FTZSXEVLWPQPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O5/c16-9-2-3-10-13(7-9)20-14(15(10)19)6-8-1-4-11(17)12(18)5-8/h8-14,16-18H,1-7H2.
What are the key properties of 2-[(3,4-dihydroxycyclohexyl)methyl]-6-hydroxy-3a,4,5,6,7,7a-hexahydro-1-benzofuran-3-one?
2-[(3,4-dihydroxycyclohexyl)methyl]-6-hydroxy-3a,4,5,6,7,7a-hexahydro-1-benzofuran-3-one has a molecular weight of 284.35 g/mol, XLogP of 0.40, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dihydroxycyclohexyl)methyl]-6-hydroxy-3a,4,5,6,7,7a-hexahydro-1-benzofuran-3-one is sourced from PubChem (CID 140523028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).