(2R,3S,4S)-2-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexen-1-yl)-6,6,8,8-tetramethyl-4-(2-methylpropyl)-3-propan-2-yl-3,4-dihydro-2H-chromene-5,7-dione

C30H44O6 — CID 10815254

IUPAC(2R,3S,4S)-2-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexen-1-yl)-6,6,8,8-tetramethyl-4-(2-methylpropyl)-3-propan-2-yl-3,4-dihydro-2H-chromene-5,7-dione
SMILESCC(C)C[C@@H]1C2=C(O[C@@H](C3=C(O)C(C)(C)C(=O)C(C)(C)C3=O)[C@H]1C(C)C)C(C)(C)C(=O)C(C)(C)C2=O
InChIInChI=1S/C30H44O6/c1-14(2)13-16-17(15(3)4)20(19-22(32)28(7,8)25(34)29(9,10)23(19)33)36-24-18(16)21(31)27(5,6)26(35)30(24,11)12/h14-17,20,32H,13H2,1-12H3/t16-,17-,20+/m0/s1
InChIKeyVXGYLHHZNVRJQJ-ABSDTBQOSA-N
MW500.68 g/mol
LogP5.79
Rot. Bonds4

About (2R,3S,4S)-2-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexen-1-yl)-6,6,8,8-tetramethyl-4-(2-methylpropyl)-3-propan-2-yl-3,4-dihydro-2H-chromene-5,7-dione

(2R,3S,4S)-2-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexen-1-yl)-6,6,8,8-tetramethyl-4-(2-methylpropyl)-3-propan-2-yl-3,4-dihydro-2H-chromene-5,7-dione (PubChem CID 10815254) has the molecular formula C30H44O6 and a molecular weight of 500.68 g/mol. Its IUPAC name is (2R,3S,4S)-2-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexen-1-yl)-6,6,8,8-tetramethyl-4-(2-methylpropyl)-3-propan-2-yl-3,4-dihydro-2H-chromene-5,7-dione.

Molecular Properties

Compound Name(2R,3S,4S)-2-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexen-1-yl)-6,6,8,8-tetramethyl-4-(2-methylpropyl)-3-propan-2-yl-3,4-dihydro-2H-chromene-5,7-dione
PubChem CID10815254
Molecular FormulaC30H44O6
Molecular Weight500.68 g/mol
Exact Mass500.31
IUPAC Name(2R,3S,4S)-2-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexen-1-yl)-6,6,8,8-tetramethyl-4-(2-methylpropyl)-3-propan-2-yl-3,4-dihydro-2H-chromene-5,7-dione
SMILESCC(C)C[C@@H]1C2=C(O[C@@H](C3=C(O)C(C)(C)C(=O)C(C)(C)C3=O)[C@H]1C(C)C)C(C)(C)C(=O)C(C)(C)C2=O
InChIInChI=1S/C30H44O6/c1-14(2)13-16-17(15(3)4)20(19-22(32)28(7,8)25(34)29(9,10)23(19)33)36-24-18(16)21(31)27(5,6)26(35)30(24,11)12/h14-17,20,32H,13H2,1-12H3/t16-,17-,20+/m0/s1
InChIKeyVXGYLHHZNVRJQJ-ABSDTBQOSA-N
XLogP5.79
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.68
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2R,3S,4S)-2-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexen-1-yl)-6,6,8,8-tetramethyl-4-(2-methylpropyl)-3-propan-2-yl-3,4-dihydro-2H-chromene-5,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-2-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexen-1-yl)-6,6,8,8-tetramethyl-4-(2-methylpropyl)-3-propan-2-yl-3,4-dihydro-2H-chromene-5,7-dione?
The IUPAC name of (2R,3S,4S)-2-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexen-1-yl)-6,6,8,8-tetramethyl-4-(2-methylpropyl)-3-propan-2-yl-3,4-dihydro-2H-chromene-5,7-dione (CID 10815254) is (2R,3S,4S)-2-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexen-1-yl)-6,6,8,8-tetramethyl-4-(2-methylpropyl)-3-propan-2-yl-3,4-dihydro-2H-chromene-5,7-dione.
What is the SMILES notation for (2R,3S,4S)-2-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexen-1-yl)-6,6,8,8-tetramethyl-4-(2-methylpropyl)-3-propan-2-yl-3,4-dihydro-2H-chromene-5,7-dione?
The canonical SMILES for (2R,3S,4S)-2-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexen-1-yl)-6,6,8,8-tetramethyl-4-(2-methylpropyl)-3-propan-2-yl-3,4-dihydro-2H-chromene-5,7-dione is CC(C)C[C@@H]1C2=C(O[C@@H](C3=C(O)C(C)(C)C(=O)C(C)(C)C3=O)[C@H]1C(C)C)C(C)(C)C(=O)C(C)(C)C2=O.
What is the InChIKey of (2R,3S,4S)-2-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexen-1-yl)-6,6,8,8-tetramethyl-4-(2-methylpropyl)-3-propan-2-yl-3,4-dihydro-2H-chromene-5,7-dione?
The InChIKey is VXGYLHHZNVRJQJ-ABSDTBQOSA-N. The full InChI is InChI=1S/C30H44O6/c1-14(2)13-16-17(15(3)4)20(19-22(32)28(7,8)25(34)29(9,10)23(19)33)36-24-18(16)21(31)27(5,6)26(35)30(24,11)12/h14-17,20,32H,13H2,1-12H3/t16-,17-,20+/m0/s1.
What are the key properties of (2R,3S,4S)-2-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexen-1-yl)-6,6,8,8-tetramethyl-4-(2-methylpropyl)-3-propan-2-yl-3,4-dihydro-2H-chromene-5,7-dione?
(2R,3S,4S)-2-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexen-1-yl)-6,6,8,8-tetramethyl-4-(2-methylpropyl)-3-propan-2-yl-3,4-dihydro-2H-chromene-5,7-dione has a molecular weight of 500.68 g/mol, XLogP of 5.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-2-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexen-1-yl)-6,6,8,8-tetramethyl-4-(2-methylpropyl)-3-propan-2-yl-3,4-dihydro-2H-chromene-5,7-dione is sourced from PubChem (CID 10815254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).