1,2-dihydroxy-2-(hydroxymethyl)-6-pyren-1-ylhexan-3-one

C23H22O4 — CID 88671643

IUPAC1,2-dihydroxy-2-(hydroxymethyl)-6-pyren-1-ylhexan-3-one
SMILESO=C(CCCc1ccc2ccc3cccc4ccc1c2c34)C(O)(CO)CO
InChIInChI=1S/C23H22O4/c24-13-23(27,14-25)20(26)6-2-3-15-7-8-18-10-9-16-4-1-5-17-11-12-19(15)22(18)21(16)17/h1,4-5,7-12,24-25,27H,2-3,6,13-14H2
InChIKeyBCVVLRRBNVFCLQ-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.19
Rot. Bonds7

About 1,2-dihydroxy-2-(hydroxymethyl)-6-pyren-1-ylhexan-3-one

1,2-dihydroxy-2-(hydroxymethyl)-6-pyren-1-ylhexan-3-one (PubChem CID 88671643) has the molecular formula C23H22O4 and a molecular weight of 362.43 g/mol. Its IUPAC name is 1,2-dihydroxy-2-(hydroxymethyl)-6-pyren-1-ylhexan-3-one.

Molecular Properties

Compound Name1,2-dihydroxy-2-(hydroxymethyl)-6-pyren-1-ylhexan-3-one
PubChem CID88671643
Molecular FormulaC23H22O4
Molecular Weight362.43 g/mol
Exact Mass362.15
IUPAC Name1,2-dihydroxy-2-(hydroxymethyl)-6-pyren-1-ylhexan-3-one
SMILESO=C(CCCc1ccc2ccc3cccc4ccc1c2c34)C(O)(CO)CO
InChIInChI=1S/C23H22O4/c24-13-23(27,14-25)20(26)6-2-3-15-7-8-18-10-9-16-4-1-5-17-11-12-19(15)22(18)21(16)17/h1,4-5,7-12,24-25,27H,2-3,6,13-14H2
InChIKeyBCVVLRRBNVFCLQ-UHFFFAOYSA-N
XLogP3.19
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-pyren-1-ylbutanoic acid
CID 158173508
N-[2,2-bis(hydroxymethyl)-3-(4-pyren-1-ylbutanoylamino)propyl]-4-pyren-1-ylbutanamide
CID 71346710
1-(22-pyren-1-yldocosyl)pyrene
CID 71394694
1-(7-pyren-1-ylheptyl)pyrene
CID 71394703
N-(1,3-dihydroxypropan-2-yl)-5-pyren-1-ylpentanamide
CID 155346566
4-(4,5-dioxopyren-1-yl)butanoic acid
CID 174341530
(Z)-18-pyren-1-yloctadec-9-enoic acid
CID 141412763
1-(12,12,12-triphenyldodecyl)pyrene
CID 90712871
1-[4-(4-pyren-1-ylbutoxy)butyl]pyrene
CID 123848132
1-hexadecylpyrene
CID 12966317
1-(3-isocyanatopropyl)pyrene
CID 10850703
1,4,7,10-tetrakis(4-pyren-1-ylbutyl)-1,4,7,10-tetrazacyclododecane
CID 132500241

Frequently Asked Questions

What is the IUPAC name of 1,2-dihydroxy-2-(hydroxymethyl)-6-pyren-1-ylhexan-3-one?
The IUPAC name of 1,2-dihydroxy-2-(hydroxymethyl)-6-pyren-1-ylhexan-3-one (CID 88671643) is 1,2-dihydroxy-2-(hydroxymethyl)-6-pyren-1-ylhexan-3-one.
What is the SMILES notation for 1,2-dihydroxy-2-(hydroxymethyl)-6-pyren-1-ylhexan-3-one?
The canonical SMILES for 1,2-dihydroxy-2-(hydroxymethyl)-6-pyren-1-ylhexan-3-one is O=C(CCCc1ccc2ccc3cccc4ccc1c2c34)C(O)(CO)CO.
What is the InChIKey of 1,2-dihydroxy-2-(hydroxymethyl)-6-pyren-1-ylhexan-3-one?
The InChIKey is BCVVLRRBNVFCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O4/c24-13-23(27,14-25)20(26)6-2-3-15-7-8-18-10-9-16-4-1-5-17-11-12-19(15)22(18)21(16)17/h1,4-5,7-12,24-25,27H,2-3,6,13-14H2.
What are the key properties of 1,2-dihydroxy-2-(hydroxymethyl)-6-pyren-1-ylhexan-3-one?
1,2-dihydroxy-2-(hydroxymethyl)-6-pyren-1-ylhexan-3-one has a molecular weight of 362.43 g/mol, XLogP of 3.19, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydroxy-2-(hydroxymethyl)-6-pyren-1-ylhexan-3-one is sourced from PubChem (CID 88671643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).