4,4a-dihydroxy-3,6,6,7b-tetramethyl-4,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-2-one

C15H22O3 — CID 78155540

IUPAC4,4a-dihydroxy-3,6,6,7b-tetramethyl-4,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-2-one
SMILESCC1=C2C(=O)CC2(C)C2CC(C)(C)CC2(O)C1O
InChIInChI=1S/C15H22O3/c1-8-11-9(16)5-14(11,4)10-6-13(2,3)7-15(10,18)12(8)17/h10,12,17-18H,5-7H2,1-4H3
InChIKeyRRRONDJVEDNVCQ-UHFFFAOYSA-N
MW250.34 g/mol
LogP1.82
Rot. Bonds

About 4,4a-dihydroxy-3,6,6,7b-tetramethyl-4,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-2-one

4,4a-dihydroxy-3,6,6,7b-tetramethyl-4,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-2-one (PubChem CID 78155540) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 4,4a-dihydroxy-3,6,6,7b-tetramethyl-4,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-2-one.

Molecular Properties

Compound Name4,4a-dihydroxy-3,6,6,7b-tetramethyl-4,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-2-one
PubChem CID78155540
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name4,4a-dihydroxy-3,6,6,7b-tetramethyl-4,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-2-one
SMILESCC1=C2C(=O)CC2(C)C2CC(C)(C)CC2(O)C1O
InChIInChI=1S/C15H22O3/c1-8-11-9(16)5-14(11,4)10-6-13(2,3)7-15(10,18)12(8)17/h10,12,17-18H,5-7H2,1-4H3
InChIKeyRRRONDJVEDNVCQ-UHFFFAOYSA-N
XLogP1.82
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4,4a-dihydroxy-3,6,6,7b-tetramethyl-4,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,4aR,7aR,7bR)-3,6,6,7b-tetramethyl-1,2,4,5,7,7a-hexahydrocyclobuta[g]indene-2,4a-diol
CID 170989594
(4S,5S)-4,5-dihydroxy-2,5-dimethylcyclohex-2-en-1-one
CID 139586018
4,5-dihydroxy-2,5-dimethylcyclohex-2-en-1-one
CID 162851576
4,8,14,15,15-pentamethyltetracyclo[9.3.1.01,9.05,8]pentadec-4-ene-6,12-dione
CID 73097863
(1S,3S,4R,5R)-4,6,6-trimethylbicyclo[3.1.1]heptane-1,3,4-triol
CID 101264945
(5R)-5-hydroxy-2,3,5-trimethylcyclohex-2-ene-1,4-dione
CID 170009983
4-hydroxy-4a,6a,6b,8a,11,11,14a-heptamethyl-1,2,4,5,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicene-3,6-dione
CID 162968674
1,5,5-trimethylcyclohexane-1,3-diol
CID 12684659
3,3,5,5-tetramethylcyclohexan-1-ol;dihydrochloride
CID 141116426
6,6-dimethylcyclohept-2-ene-1,4-dione
CID 70336025
cyanic acid;3,5,5-trimethylcyclohex-2-en-1-one
CID 146255597
(1S,2S,3S,5R,7R,8R,9R,12R)-3,7,8,12-tetrahydroxy-2,8,9-trimethyl-6,10-dioxatetracyclo[5.5.1.01,5.05,9]tridecan-11-one
CID 10957542

Frequently Asked Questions

What is the IUPAC name of 4,4a-dihydroxy-3,6,6,7b-tetramethyl-4,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-2-one?
The IUPAC name of 4,4a-dihydroxy-3,6,6,7b-tetramethyl-4,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-2-one (CID 78155540) is 4,4a-dihydroxy-3,6,6,7b-tetramethyl-4,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-2-one.
What is the SMILES notation for 4,4a-dihydroxy-3,6,6,7b-tetramethyl-4,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-2-one?
The canonical SMILES for 4,4a-dihydroxy-3,6,6,7b-tetramethyl-4,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-2-one is CC1=C2C(=O)CC2(C)C2CC(C)(C)CC2(O)C1O.
What is the InChIKey of 4,4a-dihydroxy-3,6,6,7b-tetramethyl-4,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-2-one?
The InChIKey is RRRONDJVEDNVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-8-11-9(16)5-14(11,4)10-6-13(2,3)7-15(10,18)12(8)17/h10,12,17-18H,5-7H2,1-4H3.
What are the key properties of 4,4a-dihydroxy-3,6,6,7b-tetramethyl-4,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-2-one?
4,4a-dihydroxy-3,6,6,7b-tetramethyl-4,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-2-one has a molecular weight of 250.34 g/mol, XLogP of 1.82, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4a-dihydroxy-3,6,6,7b-tetramethyl-4,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-2-one is sourced from PubChem (CID 78155540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).