(3R,6S)-2,3,6,7-tetrahydroxy-1,8-bis(4-propan-2-ylphenyl)octane-4,5-dione

C26H34O6 — CID 54178101

IUPAC(3R,6S)-2,3,6,7-tetrahydroxy-1,8-bis(4-propan-2-ylphenyl)octane-4,5-dione
SMILESCC(C)c1ccc(CC(O)[C@H](O)C(=O)C(=O)[C@H](O)C(O)Cc2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C26H34O6/c1-15(2)19-9-5-17(6-10-19)13-21(27)23(29)25(31)26(32)24(30)22(28)14-18-7-11-20(12-8-18)16(3)4/h5-12,15-16,21-24,27-30H,13-14H2,1-4H3/t21?,22?,23-,24+
InChIKeyOZWCKRIIDRDLGA-ULBZPVTCSA-N
MW442.55 g/mol
LogP2.30
Rot. Bonds11

About (3R,6S)-2,3,6,7-tetrahydroxy-1,8-bis(4-propan-2-ylphenyl)octane-4,5-dione

(3R,6S)-2,3,6,7-tetrahydroxy-1,8-bis(4-propan-2-ylphenyl)octane-4,5-dione (PubChem CID 54178101) has the molecular formula C26H34O6 and a molecular weight of 442.55 g/mol. Its IUPAC name is (3R,6S)-2,3,6,7-tetrahydroxy-1,8-bis(4-propan-2-ylphenyl)octane-4,5-dione.

Molecular Properties

Compound Name(3R,6S)-2,3,6,7-tetrahydroxy-1,8-bis(4-propan-2-ylphenyl)octane-4,5-dione
PubChem CID54178101
Molecular FormulaC26H34O6
Molecular Weight442.55 g/mol
Exact Mass442.24
IUPAC Name(3R,6S)-2,3,6,7-tetrahydroxy-1,8-bis(4-propan-2-ylphenyl)octane-4,5-dione
SMILESCC(C)c1ccc(CC(O)[C@H](O)C(=O)C(=O)[C@H](O)C(O)Cc2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C26H34O6/c1-15(2)19-9-5-17(6-10-19)13-21(27)23(29)25(31)26(32)24(30)22(28)14-18-7-11-20(12-8-18)16(3)4/h5-12,15-16,21-24,27-30H,13-14H2,1-4H3/t21?,22?,23-,24+
InChIKeyOZWCKRIIDRDLGA-ULBZPVTCSA-N
XLogP2.30
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-propan-2-ylphenyl)pentane-2,3-diol
CID 103454563
(2S)-2-hydroxy-3-(4-propan-2-ylphenyl)propanoic acid
CID 39241972
(2S)-2-methyl-3-(4-propan-2-ylphenyl)propanoate
CID 6956821
1-(4-aminophenyl)-2-(4-propan-2-ylphenyl)ethanol
CID 106695441
2-amino-3-(4-propan-2-ylphenyl)propanamide
CID 64990650
2-(4-chlorophenyl)-1-(4-propan-2-ylphenyl)ethanol
CID 60797871
1-(2-bromopropyl)-4-propan-2-ylbenzene
CID 82254877
3-ethoxy-4,4-dimethyl-1-(4-propan-2-ylphenyl)pentan-2-ol
CID 116713429
(2S)-2-(aminomethyl)-3-(4-propan-2-ylphenyl)propanoic acid
CID 42329580
(2R)-2-(aminomethyl)-3-(4-propan-2-ylphenyl)propanoic acid
CID 42329583
ethane;methane;1-(2-methylpropyl)-4-propan-2-ylbenzene
CID 144724990
2-methyl-3-(4-propan-2-ylphenyl)propanal
CID 517827

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-2,3,6,7-tetrahydroxy-1,8-bis(4-propan-2-ylphenyl)octane-4,5-dione?
The IUPAC name of (3R,6S)-2,3,6,7-tetrahydroxy-1,8-bis(4-propan-2-ylphenyl)octane-4,5-dione (CID 54178101) is (3R,6S)-2,3,6,7-tetrahydroxy-1,8-bis(4-propan-2-ylphenyl)octane-4,5-dione.
What is the SMILES notation for (3R,6S)-2,3,6,7-tetrahydroxy-1,8-bis(4-propan-2-ylphenyl)octane-4,5-dione?
The canonical SMILES for (3R,6S)-2,3,6,7-tetrahydroxy-1,8-bis(4-propan-2-ylphenyl)octane-4,5-dione is CC(C)c1ccc(CC(O)[C@H](O)C(=O)C(=O)[C@H](O)C(O)Cc2ccc(C(C)C)cc2)cc1.
What is the InChIKey of (3R,6S)-2,3,6,7-tetrahydroxy-1,8-bis(4-propan-2-ylphenyl)octane-4,5-dione?
The InChIKey is OZWCKRIIDRDLGA-ULBZPVTCSA-N. The full InChI is InChI=1S/C26H34O6/c1-15(2)19-9-5-17(6-10-19)13-21(27)23(29)25(31)26(32)24(30)22(28)14-18-7-11-20(12-8-18)16(3)4/h5-12,15-16,21-24,27-30H,13-14H2,1-4H3/t21?,22?,23-,24+.
What are the key properties of (3R,6S)-2,3,6,7-tetrahydroxy-1,8-bis(4-propan-2-ylphenyl)octane-4,5-dione?
(3R,6S)-2,3,6,7-tetrahydroxy-1,8-bis(4-propan-2-ylphenyl)octane-4,5-dione has a molecular weight of 442.55 g/mol, XLogP of 2.30, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-2,3,6,7-tetrahydroxy-1,8-bis(4-propan-2-ylphenyl)octane-4,5-dione is sourced from PubChem (CID 54178101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).