(1R,4R,5S)-4-[4-(2-hexyl-1,3-dithiolan-2-yl)-2,6-dihydroxyphenyl]-6-methylbicyclo[3.1.1]heptan-2-one

C23H32O3S2 — CID 142205331

IUPAC(1R,4R,5S)-4-[4-(2-hexyl-1,3-dithiolan-2-yl)-2,6-dihydroxyphenyl]-6-methylbicyclo[3.1.1]heptan-2-one
SMILESCCCCCCC1(c2cc(O)c([C@@H]3CC(=O)[C@@H]4C[C@H]3C4C)c(O)c2)SCCS1
InChIInChI=1S/C23H32O3S2/c1-3-4-5-6-7-23(27-8-9-28-23)15-10-20(25)22(21(26)11-15)18-13-19(24)17-12-16(18)14(17)2/h10-11,14,16-18,25-26H,3-9,12-13H2,1-2H3/t14?,16-,17+,18+/m0/s1
InChIKeyMJJLLNIVGKPNPW-FPGJRIRASA-N
MW420.64 g/mol
LogP6.03
Rot. Bonds7

About (1R,4R,5S)-4-[4-(2-hexyl-1,3-dithiolan-2-yl)-2,6-dihydroxyphenyl]-6-methylbicyclo[3.1.1]heptan-2-one

(1R,4R,5S)-4-[4-(2-hexyl-1,3-dithiolan-2-yl)-2,6-dihydroxyphenyl]-6-methylbicyclo[3.1.1]heptan-2-one (PubChem CID 142205331) has the molecular formula C23H32O3S2 and a molecular weight of 420.64 g/mol. Its IUPAC name is (1R,4R,5S)-4-[4-(2-hexyl-1,3-dithiolan-2-yl)-2,6-dihydroxyphenyl]-6-methylbicyclo[3.1.1]heptan-2-one.

Molecular Properties

Compound Name(1R,4R,5S)-4-[4-(2-hexyl-1,3-dithiolan-2-yl)-2,6-dihydroxyphenyl]-6-methylbicyclo[3.1.1]heptan-2-one
PubChem CID142205331
Molecular FormulaC23H32O3S2
Molecular Weight420.64 g/mol
Exact Mass420.18
IUPAC Name(1R,4R,5S)-4-[4-(2-hexyl-1,3-dithiolan-2-yl)-2,6-dihydroxyphenyl]-6-methylbicyclo[3.1.1]heptan-2-one
SMILESCCCCCCC1(c2cc(O)c([C@@H]3CC(=O)[C@@H]4C[C@H]3C4C)c(O)c2)SCCS1
InChIInChI=1S/C23H32O3S2/c1-3-4-5-6-7-23(27-8-9-28-23)15-10-20(25)22(21(26)11-15)18-13-19(24)17-12-16(18)14(17)2/h10-11,14,16-18,25-26H,3-9,12-13H2,1-2H3/t14?,16-,17+,18+/m0/s1
InChIKeyMJJLLNIVGKPNPW-FPGJRIRASA-N
XLogP6.03
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.64
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,4R,5S)-4-[4-(2-hexyl-1,3-dithiolan-2-yl)-2,6-dihydroxyphenyl]-6-methylbicyclo[3.1.1]heptan-2-one with MolForge

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Related Compounds

5-(2-hexyl-1,3-dithiolan-2-yl)-2-[(1R,2S,5R)-5-hydroxy-2-propan-2-ylcyclohexyl]benzene-1,3-diol
CID 89329773
5-(2-hexyl-1,3-dithiolan-2-yl)-2-(3-hydroxycyclohexyl)-3-propan-2-yloxyphenol
CID 142205335
2-(4-bromophenyl)-2-heptyl-1,3-dithiolane
CID 11187498
(4S)-4-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethylbicyclo[3.1.1]heptan-2-one;ethane
CID 142270105
3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]tetracyclo[4.3.0.01,8.02,9]nonan-5-one
CID 123327049
ethane;[(3S)-3-[4-[1-[(Z)-hex-1-enyl]cyclopentyl]-2,6-dihydroxyphenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate;[(3S)-3-[4-(2-hexyl-1,3-dithiolan-2-yl)-2,6-dihydroxyphenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate
CID 144611263
5-[1-[(Z)-hex-1-enyl]cyclopentyl]-2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol;bis(5-(1-hexylcyclopentyl)-2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol);5-(2-hexyl-1,3-dithiolan-2-yl)-2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol
CID 159658468
(1S,4R)-6,6-dimethyl-4-(2,4,6-trihydroxyphenyl)bicyclo[3.1.1]heptan-2-one
CID 58065046
(4S,5S)-4-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethylbicyclo[3.1.1]heptan-2-one
CID 142270119
(6aS,10aR)-3-(2-hexyl-1,3-dioxolan-2-yl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
CID 163908270
2-ethyl-1-hexadecylcyclopropane-1-carboxylic acid
CID 57080968
methane;2-(5-methyl-2-prop-1-en-2-ylcyclohexyl)-5-pentylbenzene-1,3-diol
CID 162009932

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S)-4-[4-(2-hexyl-1,3-dithiolan-2-yl)-2,6-dihydroxyphenyl]-6-methylbicyclo[3.1.1]heptan-2-one?
The IUPAC name of (1R,4R,5S)-4-[4-(2-hexyl-1,3-dithiolan-2-yl)-2,6-dihydroxyphenyl]-6-methylbicyclo[3.1.1]heptan-2-one (CID 142205331) is (1R,4R,5S)-4-[4-(2-hexyl-1,3-dithiolan-2-yl)-2,6-dihydroxyphenyl]-6-methylbicyclo[3.1.1]heptan-2-one.
What is the SMILES notation for (1R,4R,5S)-4-[4-(2-hexyl-1,3-dithiolan-2-yl)-2,6-dihydroxyphenyl]-6-methylbicyclo[3.1.1]heptan-2-one?
The canonical SMILES for (1R,4R,5S)-4-[4-(2-hexyl-1,3-dithiolan-2-yl)-2,6-dihydroxyphenyl]-6-methylbicyclo[3.1.1]heptan-2-one is CCCCCCC1(c2cc(O)c([C@@H]3CC(=O)[C@@H]4C[C@H]3C4C)c(O)c2)SCCS1.
What is the InChIKey of (1R,4R,5S)-4-[4-(2-hexyl-1,3-dithiolan-2-yl)-2,6-dihydroxyphenyl]-6-methylbicyclo[3.1.1]heptan-2-one?
The InChIKey is MJJLLNIVGKPNPW-FPGJRIRASA-N. The full InChI is InChI=1S/C23H32O3S2/c1-3-4-5-6-7-23(27-8-9-28-23)15-10-20(25)22(21(26)11-15)18-13-19(24)17-12-16(18)14(17)2/h10-11,14,16-18,25-26H,3-9,12-13H2,1-2H3/t14?,16-,17+,18+/m0/s1.
What are the key properties of (1R,4R,5S)-4-[4-(2-hexyl-1,3-dithiolan-2-yl)-2,6-dihydroxyphenyl]-6-methylbicyclo[3.1.1]heptan-2-one?
(1R,4R,5S)-4-[4-(2-hexyl-1,3-dithiolan-2-yl)-2,6-dihydroxyphenyl]-6-methylbicyclo[3.1.1]heptan-2-one has a molecular weight of 420.64 g/mol, XLogP of 6.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S)-4-[4-(2-hexyl-1,3-dithiolan-2-yl)-2,6-dihydroxyphenyl]-6-methylbicyclo[3.1.1]heptan-2-one is sourced from PubChem (CID 142205331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).