(4aS,8aS)-7-[3-[[(4aR,8aS)-4-methyl-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]propoxy]-4-methyl-4a,8a-dihydrochromen-2-one

C23H24O6 — CID 7309316

IUPAC(4aS,8aS)-7-[3-[[(4aR,8aS)-4-methyl-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]propoxy]-4-methyl-4a,8a-dihydrochromen-2-one
SMILESCC1=CC(=O)O[C@@H]2C=C(OCCCOC3=C[C@H]4OC(=O)C=C(C)[C@@H]4C=C3)C=C[C@H]12
InChIInChI=1S/C23H24O6/c1-14-10-22(24)28-20-12-16(4-6-18(14)20)26-8-3-9-27-17-5-7-19-15(2)11-23(25)29-21(19)13-17/h4-7,10-13,18-21H,3,8-9H2,1-2H3/t18-,19+,20-,21-/m1/s1
InChIKeyPCVITNKDQFOIPL-PLACYPQZSA-N
MW396.44 g/mol
LogP3.29
Rot. Bonds6

About (4aS,8aS)-7-[3-[[(4aR,8aS)-4-methyl-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]propoxy]-4-methyl-4a,8a-dihydrochromen-2-one

(4aS,8aS)-7-[3-[[(4aR,8aS)-4-methyl-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]propoxy]-4-methyl-4a,8a-dihydrochromen-2-one (PubChem CID 7309316) has the molecular formula C23H24O6 and a molecular weight of 396.44 g/mol. Its IUPAC name is (4aS,8aS)-7-[3-[[(4aR,8aS)-4-methyl-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]propoxy]-4-methyl-4a,8a-dihydrochromen-2-one.

Molecular Properties

Compound Name(4aS,8aS)-7-[3-[[(4aR,8aS)-4-methyl-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]propoxy]-4-methyl-4a,8a-dihydrochromen-2-one
PubChem CID7309316
Molecular FormulaC23H24O6
Molecular Weight396.44 g/mol
Exact Mass396.16
IUPAC Name(4aS,8aS)-7-[3-[[(4aR,8aS)-4-methyl-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]propoxy]-4-methyl-4a,8a-dihydrochromen-2-one
SMILESCC1=CC(=O)O[C@@H]2C=C(OCCCOC3=C[C@H]4OC(=O)C=C(C)[C@@H]4C=C3)C=C[C@H]12
InChIInChI=1S/C23H24O6/c1-14-10-22(24)28-20-12-16(4-6-18(14)20)26-8-3-9-27-17-5-7-19-15(2)11-23(25)29-21(19)13-17/h4-7,10-13,18-21H,3,8-9H2,1-2H3/t18-,19+,20-,21-/m1/s1
InChIKeyPCVITNKDQFOIPL-PLACYPQZSA-N
XLogP3.29
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.29
H-Bond Donors ≤ 50
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 (4aS,8aS)-7-[3-[[(4aR,8aS)-4-methyl-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]propoxy]-4-methyl-4a,8a-dihydrochromen-2-one?
The IUPAC name of (4aS,8aS)-7-[3-[[(4aR,8aS)-4-methyl-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]propoxy]-4-methyl-4a,8a-dihydrochromen-2-one (CID 7309316) is (4aS,8aS)-7-[3-[[(4aR,8aS)-4-methyl-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]propoxy]-4-methyl-4a,8a-dihydrochromen-2-one.
What is the SMILES notation for (4aS,8aS)-7-[3-[[(4aR,8aS)-4-methyl-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]propoxy]-4-methyl-4a,8a-dihydrochromen-2-one?
The canonical SMILES for (4aS,8aS)-7-[3-[[(4aR,8aS)-4-methyl-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]propoxy]-4-methyl-4a,8a-dihydrochromen-2-one is CC1=CC(=O)O[C@@H]2C=C(OCCCOC3=C[C@H]4OC(=O)C=C(C)[C@@H]4C=C3)C=C[C@H]12.
What is the InChIKey of (4aS,8aS)-7-[3-[[(4aR,8aS)-4-methyl-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]propoxy]-4-methyl-4a,8a-dihydrochromen-2-one?
The InChIKey is PCVITNKDQFOIPL-PLACYPQZSA-N. The full InChI is InChI=1S/C23H24O6/c1-14-10-22(24)28-20-12-16(4-6-18(14)20)26-8-3-9-27-17-5-7-19-15(2)11-23(25)29-21(19)13-17/h4-7,10-13,18-21H,3,8-9H2,1-2H3/t18-,19+,20-,21-/m1/s1.
What are the key properties of (4aS,8aS)-7-[3-[[(4aR,8aS)-4-methyl-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]propoxy]-4-methyl-4a,8a-dihydrochromen-2-one?
(4aS,8aS)-7-[3-[[(4aR,8aS)-4-methyl-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]propoxy]-4-methyl-4a,8a-dihydrochromen-2-one has a molecular weight of 396.44 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-7-[3-[[(4aR,8aS)-4-methyl-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]propoxy]-4-methyl-4a,8a-dihydrochromen-2-one is sourced from PubChem (CID 7309316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).