3,6-dimethylcyclohexa-1,4-diene-1,4-diol;6-hydroxy-4,4,5,8-tetramethyl-3H-chromen-2-one;methane;3-methylbut-2-enoic acid

C27H40O7 — CID 167630373

IUPAC3,6-dimethylcyclohexa-1,4-diene-1,4-diol;6-hydroxy-4,4,5,8-tetramethyl-3H-chromen-2-one;methane;3-methylbut-2-enoic acid
SMILESC.CC(C)=CC(=O)O.CC1C=C(O)C(C)C=C1O.Cc1cc(O)c(C)c2c1OC(=O)CC2(C)C
InChIInChI=1S/C13H16O3.C8H12O2.C5H8O2.CH4/c1-7-5-9(14)8(2)11-12(7)16-10(15)6-13(11,3)4;1-5-3-8(10)6(2)4-7(5)9;1-4(2)3-5(6)7;/h5,14H,6H2,1-4H3;3-6,9-10H,1-2H3;3H,1-2H3,(H,6,7);1H4
InChIKeyNRXPRZGFGARZSE-UHFFFAOYSA-N
MW476.61 g/mol
LogP6.43
Rot. Bonds1

About 3,6-dimethylcyclohexa-1,4-diene-1,4-diol;6-hydroxy-4,4,5,8-tetramethyl-3H-chromen-2-one;methane;3-methylbut-2-enoic acid

3,6-dimethylcyclohexa-1,4-diene-1,4-diol;6-hydroxy-4,4,5,8-tetramethyl-3H-chromen-2-one;methane;3-methylbut-2-enoic acid (PubChem CID 167630373) has the molecular formula C27H40O7 and a molecular weight of 476.61 g/mol. Its IUPAC name is 3,6-dimethylcyclohexa-1,4-diene-1,4-diol;6-hydroxy-4,4,5,8-tetramethyl-3H-chromen-2-one;methane;3-methylbut-2-enoic acid.

Molecular Properties

Compound Name3,6-dimethylcyclohexa-1,4-diene-1,4-diol;6-hydroxy-4,4,5,8-tetramethyl-3H-chromen-2-one;methane;3-methylbut-2-enoic acid
PubChem CID167630373
Molecular FormulaC27H40O7
Molecular Weight476.61 g/mol
Exact Mass476.28
IUPAC Name3,6-dimethylcyclohexa-1,4-diene-1,4-diol;6-hydroxy-4,4,5,8-tetramethyl-3H-chromen-2-one;methane;3-methylbut-2-enoic acid
SMILESC.CC(C)=CC(=O)O.CC1C=C(O)C(C)C=C1O.Cc1cc(O)c(C)c2c1OC(=O)CC2(C)C
InChIInChI=1S/C13H16O3.C8H12O2.C5H8O2.CH4/c1-7-5-9(14)8(2)11-12(7)16-10(15)6-13(11,3)4;1-5-3-8(10)6(2)4-7(5)9;1-4(2)3-5(6)7;/h5,14H,6H2,1-4H3;3-6,9-10H,1-2H3;3H,1-2H3,(H,6,7);1H4
InChIKeyNRXPRZGFGARZSE-UHFFFAOYSA-N
XLogP6.43
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.61
LogP ≤ 56.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethylcyclohexa-1,4-diene-1,4-diol;6-hydroxy-4,4,5,8-tetramethyl-3H-chromen-2-one;methane;3-methylbut-2-enoic acid?
The IUPAC name of 3,6-dimethylcyclohexa-1,4-diene-1,4-diol;6-hydroxy-4,4,5,8-tetramethyl-3H-chromen-2-one;methane;3-methylbut-2-enoic acid (CID 167630373) is 3,6-dimethylcyclohexa-1,4-diene-1,4-diol;6-hydroxy-4,4,5,8-tetramethyl-3H-chromen-2-one;methane;3-methylbut-2-enoic acid.
What is the SMILES notation for 3,6-dimethylcyclohexa-1,4-diene-1,4-diol;6-hydroxy-4,4,5,8-tetramethyl-3H-chromen-2-one;methane;3-methylbut-2-enoic acid?
The canonical SMILES for 3,6-dimethylcyclohexa-1,4-diene-1,4-diol;6-hydroxy-4,4,5,8-tetramethyl-3H-chromen-2-one;methane;3-methylbut-2-enoic acid is C.CC(C)=CC(=O)O.CC1C=C(O)C(C)C=C1O.Cc1cc(O)c(C)c2c1OC(=O)CC2(C)C.
What is the InChIKey of 3,6-dimethylcyclohexa-1,4-diene-1,4-diol;6-hydroxy-4,4,5,8-tetramethyl-3H-chromen-2-one;methane;3-methylbut-2-enoic acid?
The InChIKey is NRXPRZGFGARZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3.C8H12O2.C5H8O2.CH4/c1-7-5-9(14)8(2)11-12(7)16-10(15)6-13(11,3)4;1-5-3-8(10)6(2)4-7(5)9;1-4(2)3-5(6)7;/h5,14H,6H2,1-4H3;3-6,9-10H,1-2H3;3H,1-2H3,(H,6,7);1H4.
What are the key properties of 3,6-dimethylcyclohexa-1,4-diene-1,4-diol;6-hydroxy-4,4,5,8-tetramethyl-3H-chromen-2-one;methane;3-methylbut-2-enoic acid?
3,6-dimethylcyclohexa-1,4-diene-1,4-diol;6-hydroxy-4,4,5,8-tetramethyl-3H-chromen-2-one;methane;3-methylbut-2-enoic acid has a molecular weight of 476.61 g/mol, XLogP of 6.43, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethylcyclohexa-1,4-diene-1,4-diol;6-hydroxy-4,4,5,8-tetramethyl-3H-chromen-2-one;methane;3-methylbut-2-enoic acid is sourced from PubChem (CID 167630373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).