(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)-(2,6,6-trimethylcyclohex-2-en-1-yl)methanol

C15H24O3S — CID 10826941

IUPAC(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)-(2,6,6-trimethylcyclohex-2-en-1-yl)methanol
SMILESCC1=CCCC(C)(C)C1C(O)C1C(C)=CCS1(=O)=O
InChIInChI=1S/C15H24O3S/c1-10-6-5-8-15(3,4)12(10)13(16)14-11(2)7-9-19(14,17)18/h6-7,12-14,16H,5,8-9H2,1-4H3
InChIKeyLLEGNOPWWWOXKR-UHFFFAOYSA-N
MW284.42 g/mol
LogP2.47
Rot. Bonds2

About (3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)-(2,6,6-trimethylcyclohex-2-en-1-yl)methanol

(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)-(2,6,6-trimethylcyclohex-2-en-1-yl)methanol (PubChem CID 10826941) has the molecular formula C15H24O3S and a molecular weight of 284.42 g/mol. Its IUPAC name is (3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)-(2,6,6-trimethylcyclohex-2-en-1-yl)methanol.

Molecular Properties

Compound Name(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)-(2,6,6-trimethylcyclohex-2-en-1-yl)methanol
PubChem CID10826941
Molecular FormulaC15H24O3S
Molecular Weight284.42 g/mol
Exact Mass284.14
IUPAC Name(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)-(2,6,6-trimethylcyclohex-2-en-1-yl)methanol
SMILESCC1=CCCC(C)(C)C1C(O)C1C(C)=CCS1(=O)=O
InChIInChI=1S/C15H24O3S/c1-10-6-5-8-15(3,4)12(10)13(16)14-11(2)7-9-19(14,17)18/h6-7,12-14,16H,5,8-9H2,1-4H3
InChIKeyLLEGNOPWWWOXKR-UHFFFAOYSA-N
XLogP2.47
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.42
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-Methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)-(2,6,6-trimethylcyclohexen-1-yl)methanol
CID 392008
(E)-1-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl]-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-ol
CID 10928860
(E)-1-(3,4-dimethyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-ol
CID 10970224
(E)-1-[5-(methoxymethyl)-4-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl]-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-ol
CID 11111745
(E)-1-(1,1-dioxo-2,5-dihydrothiophen-2-yl)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-ol
CID 11141896
(E)-2-methyl-1-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-ol
CID 102067537
(3aR,4S,7aS)-1-[(2R)-5-tert-butylsulfonylpentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 10593436
(3Z)-3-[(2E)-2-[1-(5-tert-butylsulfonylpentan-2-yl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 53329659
(1S,3Z)-3-[(2E)-2-[(3aS,7aS)-1-[(2R)-5-tert-butylsulfonylpentan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 53329828
(3R)-1-[(1S)-1-cyclohexyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl]sulfonylhexan-3-ol
CID 57107449
(3S)-1-[(1S)-1-cyclohexyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl]sulfonylhexan-3-ol
CID 57315914
(3Z)-3-[(2E)-2-[7a-methyl-1-(5-methylsulfonylpentan-2-yl)-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 89640929

Frequently Asked Questions

What is the IUPAC name of (3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)-(2,6,6-trimethylcyclohex-2-en-1-yl)methanol?
The IUPAC name of (3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)-(2,6,6-trimethylcyclohex-2-en-1-yl)methanol (CID 10826941) is (3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)-(2,6,6-trimethylcyclohex-2-en-1-yl)methanol.
What is the SMILES notation for (3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)-(2,6,6-trimethylcyclohex-2-en-1-yl)methanol?
The canonical SMILES for (3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)-(2,6,6-trimethylcyclohex-2-en-1-yl)methanol is CC1=CCCC(C)(C)C1C(O)C1C(C)=CCS1(=O)=O.
What is the InChIKey of (3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)-(2,6,6-trimethylcyclohex-2-en-1-yl)methanol?
The InChIKey is LLEGNOPWWWOXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3S/c1-10-6-5-8-15(3,4)12(10)13(16)14-11(2)7-9-19(14,17)18/h6-7,12-14,16H,5,8-9H2,1-4H3.
What are the key properties of (3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)-(2,6,6-trimethylcyclohex-2-en-1-yl)methanol?
(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)-(2,6,6-trimethylcyclohex-2-en-1-yl)methanol has a molecular weight of 284.42 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)-(2,6,6-trimethylcyclohex-2-en-1-yl)methanol is sourced from PubChem (CID 10826941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).