(1R,5R)-5-[4-(benzenesulfonyl)-6-methylhepta-1,5-dien-2-yl]-2-methylcyclohex-2-en-1-ol

C21H28O3S — CID 134842046

IUPAC(1R,5R)-5-[4-(benzenesulfonyl)-6-methylhepta-1,5-dien-2-yl]-2-methylcyclohex-2-en-1-ol
SMILESC=C(CC(C=C(C)C)S(=O)(=O)c1ccccc1)[C@@H]1CC=C(C)[C@H](O)C1
InChIInChI=1S/C21H28O3S/c1-15(2)12-20(25(23,24)19-8-6-5-7-9-19)13-17(4)18-11-10-16(3)21(22)14-18/h5-10,12,18,20-22H,4,11,13-14H2,1-3H3/t18-,20?,21-/m1/s1
InChIKeyGPDAPQAMOSWQCE-TXZDUHFLSA-N
MW360.52 g/mol
LogP4.46
Rot. Bonds6

About (1R,5R)-5-[4-(benzenesulfonyl)-6-methylhepta-1,5-dien-2-yl]-2-methylcyclohex-2-en-1-ol

(1R,5R)-5-[4-(benzenesulfonyl)-6-methylhepta-1,5-dien-2-yl]-2-methylcyclohex-2-en-1-ol (PubChem CID 134842046) has the molecular formula C21H28O3S and a molecular weight of 360.52 g/mol. Its IUPAC name is (1R,5R)-5-[4-(benzenesulfonyl)-6-methylhepta-1,5-dien-2-yl]-2-methylcyclohex-2-en-1-ol.

Molecular Properties

Compound Name(1R,5R)-5-[4-(benzenesulfonyl)-6-methylhepta-1,5-dien-2-yl]-2-methylcyclohex-2-en-1-ol
PubChem CID134842046
Molecular FormulaC21H28O3S
Molecular Weight360.52 g/mol
Exact Mass360.18
IUPAC Name(1R,5R)-5-[4-(benzenesulfonyl)-6-methylhepta-1,5-dien-2-yl]-2-methylcyclohex-2-en-1-ol
SMILESC=C(CC(C=C(C)C)S(=O)(=O)c1ccccc1)[C@@H]1CC=C(C)[C@H](O)C1
InChIInChI=1S/C21H28O3S/c1-15(2)12-20(25(23,24)19-8-6-5-7-9-19)13-17(4)18-11-10-16(3)21(22)14-18/h5-10,12,18,20-22H,4,11,13-14H2,1-3H3/t18-,20?,21-/m1/s1
InChIKeyGPDAPQAMOSWQCE-TXZDUHFLSA-N
XLogP4.46
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 54.46
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

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(3S,4S,5S)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
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CID 11639352
3-(4-Methanesulfonyl-phenyl)-4,4-dimethyl-2-phenyl-cyclobut-2-enol
CID 18969768
(1R)-1-(4-methanesulfonylphenyl)ethan-1-ol
CID 25324440
(3S,4R,5S)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 11717697
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CID 3660327
(1R)-2-(methylsulfonyl)-1-phenylethan-1-ol
CID 12684717
(1S)-1-(4-methylsulfonylphenyl)prop-2-en-1-ol
CID 56676498
2-(Benzenesulfonyl)-1-(4-fluorophenyl)ethanol
CID 12920544

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-5-[4-(benzenesulfonyl)-6-methylhepta-1,5-dien-2-yl]-2-methylcyclohex-2-en-1-ol?
The IUPAC name of (1R,5R)-5-[4-(benzenesulfonyl)-6-methylhepta-1,5-dien-2-yl]-2-methylcyclohex-2-en-1-ol (CID 134842046) is (1R,5R)-5-[4-(benzenesulfonyl)-6-methylhepta-1,5-dien-2-yl]-2-methylcyclohex-2-en-1-ol.
What is the SMILES notation for (1R,5R)-5-[4-(benzenesulfonyl)-6-methylhepta-1,5-dien-2-yl]-2-methylcyclohex-2-en-1-ol?
The canonical SMILES for (1R,5R)-5-[4-(benzenesulfonyl)-6-methylhepta-1,5-dien-2-yl]-2-methylcyclohex-2-en-1-ol is C=C(CC(C=C(C)C)S(=O)(=O)c1ccccc1)[C@@H]1CC=C(C)[C@H](O)C1.
What is the InChIKey of (1R,5R)-5-[4-(benzenesulfonyl)-6-methylhepta-1,5-dien-2-yl]-2-methylcyclohex-2-en-1-ol?
The InChIKey is GPDAPQAMOSWQCE-TXZDUHFLSA-N. The full InChI is InChI=1S/C21H28O3S/c1-15(2)12-20(25(23,24)19-8-6-5-7-9-19)13-17(4)18-11-10-16(3)21(22)14-18/h5-10,12,18,20-22H,4,11,13-14H2,1-3H3/t18-,20?,21-/m1/s1.
What are the key properties of (1R,5R)-5-[4-(benzenesulfonyl)-6-methylhepta-1,5-dien-2-yl]-2-methylcyclohex-2-en-1-ol?
(1R,5R)-5-[4-(benzenesulfonyl)-6-methylhepta-1,5-dien-2-yl]-2-methylcyclohex-2-en-1-ol has a molecular weight of 360.52 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-5-[4-(benzenesulfonyl)-6-methylhepta-1,5-dien-2-yl]-2-methylcyclohex-2-en-1-ol is sourced from PubChem (CID 134842046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).