2-[(R)-[(6R)-2,6-dihydroxy-4,4-dimethylcyclohexen-1-yl]-(4-propoxyphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione

C26H36O5 — CID 98118500

IUPAC2-[(R)-[(6R)-2,6-dihydroxy-4,4-dimethylcyclohexen-1-yl]-(4-propoxyphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCCCOc1ccc([C@H](C2=C(O)CC(C)(C)C[C@H]2O)C2C(=O)CC(C)(C)CC2=O)cc1
InChIInChI=1S/C26H36O5/c1-6-11-31-17-9-7-16(8-10-17)22(23-18(27)12-25(2,3)13-19(23)28)24-20(29)14-26(4,5)15-21(24)30/h7-10,18,22,24,27-28H,6,11-15H2,1-5H3/t18-,22-/m1/s1
InChIKeyUCQZQYKKEPURTG-XMSQKQJNSA-N
MW428.57 g/mol
LogP5.13
Rot. Bonds6

About 2-[(R)-[(6R)-2,6-dihydroxy-4,4-dimethylcyclohexen-1-yl]-(4-propoxyphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione

2-[(R)-[(6R)-2,6-dihydroxy-4,4-dimethylcyclohexen-1-yl]-(4-propoxyphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 98118500) has the molecular formula C26H36O5 and a molecular weight of 428.57 g/mol. Its IUPAC name is 2-[(R)-[(6R)-2,6-dihydroxy-4,4-dimethylcyclohexen-1-yl]-(4-propoxyphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[(R)-[(6R)-2,6-dihydroxy-4,4-dimethylcyclohexen-1-yl]-(4-propoxyphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione
PubChem CID98118500
Molecular FormulaC26H36O5
Molecular Weight428.57 g/mol
Exact Mass428.26
IUPAC Name2-[(R)-[(6R)-2,6-dihydroxy-4,4-dimethylcyclohexen-1-yl]-(4-propoxyphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCCCOc1ccc([C@H](C2=C(O)CC(C)(C)C[C@H]2O)C2C(=O)CC(C)(C)CC2=O)cc1
InChIInChI=1S/C26H36O5/c1-6-11-31-17-9-7-16(8-10-17)22(23-18(27)12-25(2,3)13-19(23)28)24-20(29)14-26(4,5)15-21(24)30/h7-10,18,22,24,27-28H,6,11-15H2,1-5H3/t18-,22-/m1/s1
InChIKeyUCQZQYKKEPURTG-XMSQKQJNSA-N
XLogP5.13
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.57
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]phenoxy]acetate
CID 3574988
5,5-dimethyl-3-(4-propoxyphenyl)cyclohex-2-en-1-one
CID 65177401
1-(1-hydroperoxyethyl)-4-propoxybenzene
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1-pentan-3-yl-4-(4-propoxyphenyl)benzene
CID 126760661
2-[(R)-(2,5-dimethoxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione
CID 42563939
2-(4-propoxyphenyl)pentan-3-one
CID 79307354
3-methyl-1-(4-propoxyphenyl)butane-1,2-diol
CID 103456682
1-(4-butoxyphenyl)propan-1-ol
CID 19979001
1-propoxy-4-[4-(1-propoxyethyl)phenyl]benzene
CID 139694252
(4-ethylphenyl)-(4-propoxyphenyl)methanol
CID 62796114
2-[(S)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(2-phenylmethoxyphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione
CID 1035443
2-(cyclopentylamino)-2-(4-propoxyphenyl)acetamide
CID 62495956

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-[(6R)-2,6-dihydroxy-4,4-dimethylcyclohexen-1-yl]-(4-propoxyphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[(R)-[(6R)-2,6-dihydroxy-4,4-dimethylcyclohexen-1-yl]-(4-propoxyphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione (CID 98118500) is 2-[(R)-[(6R)-2,6-dihydroxy-4,4-dimethylcyclohexen-1-yl]-(4-propoxyphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[(R)-[(6R)-2,6-dihydroxy-4,4-dimethylcyclohexen-1-yl]-(4-propoxyphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[(R)-[(6R)-2,6-dihydroxy-4,4-dimethylcyclohexen-1-yl]-(4-propoxyphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione is CCCOc1ccc([C@H](C2=C(O)CC(C)(C)C[C@H]2O)C2C(=O)CC(C)(C)CC2=O)cc1.
What is the InChIKey of 2-[(R)-[(6R)-2,6-dihydroxy-4,4-dimethylcyclohexen-1-yl]-(4-propoxyphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is UCQZQYKKEPURTG-XMSQKQJNSA-N. The full InChI is InChI=1S/C26H36O5/c1-6-11-31-17-9-7-16(8-10-17)22(23-18(27)12-25(2,3)13-19(23)28)24-20(29)14-26(4,5)15-21(24)30/h7-10,18,22,24,27-28H,6,11-15H2,1-5H3/t18-,22-/m1/s1.
What are the key properties of 2-[(R)-[(6R)-2,6-dihydroxy-4,4-dimethylcyclohexen-1-yl]-(4-propoxyphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione?
2-[(R)-[(6R)-2,6-dihydroxy-4,4-dimethylcyclohexen-1-yl]-(4-propoxyphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 428.57 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-[(6R)-2,6-dihydroxy-4,4-dimethylcyclohexen-1-yl]-(4-propoxyphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 98118500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).