(9S)-5,9-dihydroxy-8,8-dimethyl-4-pentyl-9,10-dihydro-4H-pyrano[4,3-f]chromene-2,6-dione

C19H24O6 — CID 169492587

IUPAC(9S)-5,9-dihydroxy-8,8-dimethyl-4-pentyl-9,10-dihydro-4H-pyrano[4,3-f]chromene-2,6-dione
SMILESCCCCCC1OC(=O)C=C2C3=C(OC(C)(C)[C@@H](O)C3)C(=O)C(O)=C21
InChIInChI=1S/C19H24O6/c1-4-5-6-7-12-15-10(9-14(21)24-12)11-8-13(20)19(2,3)25-18(11)17(23)16(15)22/h9,12-13,20,22H,4-8H2,1-3H3/t12?,13-/m0/s1
InChIKeyMSKBTPDAGAUXRU-ABLWVSNPSA-N
MW348.40 g/mol
LogP2.63
Rot. Bonds4

About (9S)-5,9-dihydroxy-8,8-dimethyl-4-pentyl-9,10-dihydro-4H-pyrano[4,3-f]chromene-2,6-dione

(9S)-5,9-dihydroxy-8,8-dimethyl-4-pentyl-9,10-dihydro-4H-pyrano[4,3-f]chromene-2,6-dione (PubChem CID 169492587) has the molecular formula C19H24O6 and a molecular weight of 348.40 g/mol. Its IUPAC name is (9S)-5,9-dihydroxy-8,8-dimethyl-4-pentyl-9,10-dihydro-4H-pyrano[4,3-f]chromene-2,6-dione.

Molecular Properties

Compound Name(9S)-5,9-dihydroxy-8,8-dimethyl-4-pentyl-9,10-dihydro-4H-pyrano[4,3-f]chromene-2,6-dione
PubChem CID169492587
Molecular FormulaC19H24O6
Molecular Weight348.40 g/mol
Exact Mass348.16
IUPAC Name(9S)-5,9-dihydroxy-8,8-dimethyl-4-pentyl-9,10-dihydro-4H-pyrano[4,3-f]chromene-2,6-dione
SMILESCCCCCC1OC(=O)C=C2C3=C(OC(C)(C)[C@@H](O)C3)C(=O)C(O)=C21
InChIInChI=1S/C19H24O6/c1-4-5-6-7-12-15-10(9-14(21)24-12)11-8-13(20)19(2,3)25-18(11)17(23)16(15)22/h9,12-13,20,22H,4-8H2,1-3H3/t12?,13-/m0/s1
InChIKeyMSKBTPDAGAUXRU-ABLWVSNPSA-N
XLogP2.63
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (9S)-5,9-dihydroxy-8,8-dimethyl-4-pentyl-9,10-dihydro-4H-pyrano[4,3-f]chromene-2,6-dione?
The IUPAC name of (9S)-5,9-dihydroxy-8,8-dimethyl-4-pentyl-9,10-dihydro-4H-pyrano[4,3-f]chromene-2,6-dione (CID 169492587) is (9S)-5,9-dihydroxy-8,8-dimethyl-4-pentyl-9,10-dihydro-4H-pyrano[4,3-f]chromene-2,6-dione.
What is the SMILES notation for (9S)-5,9-dihydroxy-8,8-dimethyl-4-pentyl-9,10-dihydro-4H-pyrano[4,3-f]chromene-2,6-dione?
The canonical SMILES for (9S)-5,9-dihydroxy-8,8-dimethyl-4-pentyl-9,10-dihydro-4H-pyrano[4,3-f]chromene-2,6-dione is CCCCCC1OC(=O)C=C2C3=C(OC(C)(C)[C@@H](O)C3)C(=O)C(O)=C21.
What is the InChIKey of (9S)-5,9-dihydroxy-8,8-dimethyl-4-pentyl-9,10-dihydro-4H-pyrano[4,3-f]chromene-2,6-dione?
The InChIKey is MSKBTPDAGAUXRU-ABLWVSNPSA-N. The full InChI is InChI=1S/C19H24O6/c1-4-5-6-7-12-15-10(9-14(21)24-12)11-8-13(20)19(2,3)25-18(11)17(23)16(15)22/h9,12-13,20,22H,4-8H2,1-3H3/t12?,13-/m0/s1.
What are the key properties of (9S)-5,9-dihydroxy-8,8-dimethyl-4-pentyl-9,10-dihydro-4H-pyrano[4,3-f]chromene-2,6-dione?
(9S)-5,9-dihydroxy-8,8-dimethyl-4-pentyl-9,10-dihydro-4H-pyrano[4,3-f]chromene-2,6-dione has a molecular weight of 348.40 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-5,9-dihydroxy-8,8-dimethyl-4-pentyl-9,10-dihydro-4H-pyrano[4,3-f]chromene-2,6-dione is sourced from PubChem (CID 169492587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).