(3S,3'S,5'S)-3'-hydroxy-5'-(hydroxymethyl)spiro[1,4-dihydroisochromene-3,2'-oxolane]-5-carbaldehyde

C14H16O5 — CID 142437657

IUPAC(3S,3'S,5'S)-3'-hydroxy-5'-(hydroxymethyl)spiro[1,4-dihydroisochromene-3,2'-oxolane]-5-carbaldehyde
SMILESO=Cc1cccc2c1C[C@]1(OC2)O[C@H](CO)C[C@@H]1O
InChIInChI=1S/C14H16O5/c15-6-9-2-1-3-10-8-18-14(5-12(9)10)13(17)4-11(7-16)19-14/h1-3,6,11,13,16-17H,4-5,7-8H2/t11-,13-,14-/m0/s1
InChIKeySXAZDWAICRJIGN-UBHSHLNASA-N
MW264.28 g/mol
LogP0.41
Rot. Bonds2

About (3S,3'S,5'S)-3'-hydroxy-5'-(hydroxymethyl)spiro[1,4-dihydroisochromene-3,2'-oxolane]-5-carbaldehyde

(3S,3'S,5'S)-3'-hydroxy-5'-(hydroxymethyl)spiro[1,4-dihydroisochromene-3,2'-oxolane]-5-carbaldehyde (PubChem CID 142437657) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is (3S,3'S,5'S)-3'-hydroxy-5'-(hydroxymethyl)spiro[1,4-dihydroisochromene-3,2'-oxolane]-5-carbaldehyde.

Molecular Properties

Compound Name(3S,3'S,5'S)-3'-hydroxy-5'-(hydroxymethyl)spiro[1,4-dihydroisochromene-3,2'-oxolane]-5-carbaldehyde
PubChem CID142437657
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Name(3S,3'S,5'S)-3'-hydroxy-5'-(hydroxymethyl)spiro[1,4-dihydroisochromene-3,2'-oxolane]-5-carbaldehyde
SMILESO=Cc1cccc2c1C[C@]1(OC2)O[C@H](CO)C[C@@H]1O
InChIInChI=1S/C14H16O5/c15-6-9-2-1-3-10-8-18-14(5-12(9)10)13(17)4-11(7-16)19-14/h1-3,6,11,13,16-17H,4-5,7-8H2/t11-,13-,14-/m0/s1
InChIKeySXAZDWAICRJIGN-UBHSHLNASA-N
XLogP0.41
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,3'S,5'S)-3'-hydroxy-5'-(hydroxymethyl)spiro[1,4-dihydroisochromene-3,2'-oxolane]-5-carbaldehyde?
The IUPAC name of (3S,3'S,5'S)-3'-hydroxy-5'-(hydroxymethyl)spiro[1,4-dihydroisochromene-3,2'-oxolane]-5-carbaldehyde (CID 142437657) is (3S,3'S,5'S)-3'-hydroxy-5'-(hydroxymethyl)spiro[1,4-dihydroisochromene-3,2'-oxolane]-5-carbaldehyde.
What is the SMILES notation for (3S,3'S,5'S)-3'-hydroxy-5'-(hydroxymethyl)spiro[1,4-dihydroisochromene-3,2'-oxolane]-5-carbaldehyde?
The canonical SMILES for (3S,3'S,5'S)-3'-hydroxy-5'-(hydroxymethyl)spiro[1,4-dihydroisochromene-3,2'-oxolane]-5-carbaldehyde is O=Cc1cccc2c1C[C@]1(OC2)O[C@H](CO)C[C@@H]1O.
What is the InChIKey of (3S,3'S,5'S)-3'-hydroxy-5'-(hydroxymethyl)spiro[1,4-dihydroisochromene-3,2'-oxolane]-5-carbaldehyde?
The InChIKey is SXAZDWAICRJIGN-UBHSHLNASA-N. The full InChI is InChI=1S/C14H16O5/c15-6-9-2-1-3-10-8-18-14(5-12(9)10)13(17)4-11(7-16)19-14/h1-3,6,11,13,16-17H,4-5,7-8H2/t11-,13-,14-/m0/s1.
What are the key properties of (3S,3'S,5'S)-3'-hydroxy-5'-(hydroxymethyl)spiro[1,4-dihydroisochromene-3,2'-oxolane]-5-carbaldehyde?
(3S,3'S,5'S)-3'-hydroxy-5'-(hydroxymethyl)spiro[1,4-dihydroisochromene-3,2'-oxolane]-5-carbaldehyde has a molecular weight of 264.28 g/mol, XLogP of 0.41, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'S,5'S)-3'-hydroxy-5'-(hydroxymethyl)spiro[1,4-dihydroisochromene-3,2'-oxolane]-5-carbaldehyde is sourced from PubChem (CID 142437657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).