1,3-dihydroxy-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-carboxylic acid

Name: 1,3-dihydroxy-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-carboxylic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₉H₁₄O₅ — CID 151411804

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC1,3-dihydroxy-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-carboxylic acid

SMILESO=C(O)C1CCC2C(O)OC(O)C2C1

InChIInChI=1S/C9H14O5/c10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12/h4-6,8-9,12-13H,1-3H2,(H,10,11)

InChIKeyOYRHRQITAYWLCE-UHFFFAOYSA-N

MW202.21 g/mol

LogP-0.23

Rot. Bonds1

About 1,3-dihydroxy-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-carboxylic acid

1,3-dihydroxy-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-carboxylic acid (PubChem CID 151411804) has the molecular formula C₉H₁₄O₅ and a molecular weight of 202.21 g/mol. Its IUPAC name is 1,3-dihydroxy-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-carboxylic acid.

Molecular Properties

Compound Name	1,3-dihydroxy-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-carboxylic acid
PubChem CID	151411804
Molecular Formula	C₉H₁₄O₅
Molecular Weight	202.21 g/mol
Exact Mass	202.08
IUPAC Name	1,3-dihydroxy-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-carboxylic acid
SMILES	O=C(O)C1CCC2C(O)OC(O)C2C1
InChI	InChI=1S/C9H14O5/c10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12/h4-6,8-9,12-13H,1-3H2,(H,10,11)
InChIKey	OYRHRQITAYWLCE-UHFFFAOYSA-N
XLogP	-0.23
TPSA	86.99 Å²
H-Bond Donors	3
H-Bond Acceptors	4
Rotatable Bonds	1
Heavy Atoms	14
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	202.21
LogP ≤ 5	-0.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxy-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-carboxylic acid?

The IUPAC name of 1,3-dihydroxy-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-carboxylic acid (CID 151411804) is 1,3-dihydroxy-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-carboxylic acid.

What is the SMILES notation for 1,3-dihydroxy-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-carboxylic acid?

The canonical SMILES for 1,3-dihydroxy-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-carboxylic acid is O=C(O)C1CCC2C(O)OC(O)C2C1.

What is the InChIKey of 1,3-dihydroxy-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-carboxylic acid?

The InChIKey is OYRHRQITAYWLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5/c10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12/h4-6,8-9,12-13H,1-3H2,(H,10,11).

What are the key properties of 1,3-dihydroxy-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-carboxylic acid?

1,3-dihydroxy-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-carboxylic acid has a molecular weight of 202.21 g/mol, XLogP of -0.23, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dihydroxy-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-carboxylic acid is sourced from PubChem (CID 151411804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 151411804 — identifiers, structure, computed properties (public domain)

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